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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:34 UTC

Update Date

2023-02-21 17:28:41 UTC

HMDB ID

HMDB0041411

Secondary Accession Numbers

HMDB41411

Metabolite Identification

Common Name

3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol

Description

3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 3,4-dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041411
     RDKit          3D
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6914    0.0693   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -0.2648   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.2893   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.6060   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.6081   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2972   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.0196    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.0236   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3683    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.7385    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3778    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.0979    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.3109    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0542    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2976   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -0.5952    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -0.0509   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.1466    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.8502   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8583   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.2779    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0032    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2465    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.4662    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.1903    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    1.9689   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.3564    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.7861    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -0.5531    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -1.2670   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.9624    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

  Mrv0541 05061312392D          

 15 16  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041411

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(C)(C)CC2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3

> <INCHI_KEY>
OGDIMNNYYGBSQY-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.732804301846606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.535907076

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.075698036928209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2030896786476015

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
57.4239

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041411
     RDKit          3D
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6914    0.0693   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -0.2648   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.2893   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.6060   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.6081   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2972   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.0196    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.0236   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3683    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.7385    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3778    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.0979    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.3109    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0542    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2976   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -0.5952    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -0.0509   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.1466    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.8502   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8583   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.2779    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0032    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2465    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.4662    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.1903    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    1.9689   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.3564    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.7861    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -0.5531    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -1.2670   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.9624    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   14                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    8    9                                                       
CONECT    7   10   12                                                       
CONECT    8    4    6   14                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   13                                                  
CONECT   11    5    9   15                                                  
CONECT   12    1    2    7   15                                             
CONECT   13   10                                                            
CONECT   14    3    8                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0041411
HETATM    1  C1  UNL     1       4.691   0.069  -0.030  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.970  -0.265  -1.196  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.571  -0.289  -1.208  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.841  -0.606  -2.312  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.455  -0.608  -2.244  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.234  -0.297  -1.083  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.533   0.020   0.019  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.905   0.024  -0.042  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.111   0.368   1.313  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.266   1.738   1.477  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.401  -0.378   1.396  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.315  -0.098   0.217  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.848   1.311   0.308  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.483  -1.054   0.345  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.609  -0.298  -1.009  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.443  -0.595   0.819  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.763  -0.051  -0.244  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.526   1.147   0.260  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.357  -0.850  -3.222  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.127  -0.858  -3.115  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.476   0.278   0.845  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.550   0.003   2.118  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.116   2.246   0.649  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.163  -1.466   1.355  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.981  -0.190   2.318  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.428   1.969  -0.489  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.958   1.356   0.189  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.632   1.786   1.296  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.254  -0.553   0.999  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.971  -1.267  -0.624  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.185  -1.962   0.896  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   24   25
CONECT   12   13   14   15
CONECT   13   26   27   28
CONECT   14   29   30   31
END

HMDB0041411
     RDKit          3D
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6914    0.0693   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -0.2648   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.2893   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.6060   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.6081   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2972   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.0196    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.0236   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3683    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.7385    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3778    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.0979    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.3109    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0542    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.2976   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -0.5952    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -0.0509   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.1466    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.8502   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8583   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.2779    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0032    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2465    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.4662    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.1903    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    1.9689   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.3564    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.7861    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -0.5531    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -1.2670   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.9624    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol

Traditional Name

6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-ol

CAS Registry Number

65383-71-3

SMILES

COC1=CC2=C(OC(C)(C)CC2O)C=C1

InChI Identifier

InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3

InChI Key

OGDIMNNYYGBSQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Secondary alcohol
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041411)
Cytoplasm (HMDB: HMDB0041411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041411)

Source

Exogenous

Exogenous (HMDB: HMDB0041411)

Food

Food (HMDB: HMDB0041411)

Plant (HMDB: HMDB0041411)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041411)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.72 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.54	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.42 m³·mol⁻¹	ChemAxon
Polarizability	22.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.702	31661259
DarkChem	[M-H]-	147.98	31661259
DeepCCS	[M+H]+	150.558	30932474
DeepCCS	[M-H]-	148.2	30932474
DeepCCS	[M-2H]-	182.026	30932474
DeepCCS	[M+Na]+	156.858	30932474
AllCCS	[M+H]+	146.4	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.0	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol	COC1=CC2=C(OC(C)(C)CC2O)C=C1	2440.2	Standard polar	33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol	COC1=CC2=C(OC(C)(C)CC2O)C=C1	1635.6	Standard non polar	33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol	COC1=CC2=C(OC(C)(C)CC2O)C=C1	1664.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol,1TMS,isomer #1	COC1=CC=C2OC(C)(C)CC(O[Si](C)(C)C)C2=C1	1677.5	Semi standard non polar	33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol,1TBDMS,isomer #1	COC1=CC=C2OC(C)(C)CC(O[Si](C)(C)C(C)(C)C)C2=C1	1918.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-0900000000-a38694a9f4d90cf1a050	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-8390000000-6923d2d2b0d06842ea2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Positive-QTOF	splash10-0596-5960000000-1437acfaf46e7f85a28e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Positive-QTOF	splash10-0pi3-2910000000-6ed78980c38c979c0910	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Positive-QTOF	splash10-0a4i-9300000000-ed05c663fab4da52f3fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Negative-QTOF	splash10-0a4i-1290000000-889f1b5b9045226987f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Negative-QTOF	splash10-0a4i-3960000000-54ec6d8a3a8ac0e9cb76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Negative-QTOF	splash10-0a4i-9500000000-5d37d06286ae225da082	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Negative-QTOF	splash10-0a4i-0090000000-100ec2fa25f454972e62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Negative-QTOF	splash10-0a4i-1950000000-8fc9add44a37b71ecfb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Negative-QTOF	splash10-0bvi-0900000000-ae8688ed22ad24ac5d7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Positive-QTOF	splash10-052f-0930000000-017eb7344b5e01fd8e2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Positive-QTOF	splash10-00di-1910000000-4fe6f457a7154daf5731	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Positive-QTOF	splash10-0axu-5900000000-19d65bc930c248977306	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021356

KNApSAcK ID

C00054318

Chemspider ID

23895812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24252761

PDB ID

Not Available

ChEBI ID

173602

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol (HMDB0041411)

MOL for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

3D MOL for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

3D SDF for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

3D-SDF for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

PDB for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

3D PDB for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

SMILES for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

INCHI for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

Structure for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

3D Structure for HMDB0041411 (3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra