Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:05:34 UTC
Update Date2023-02-21 17:28:41 UTC
HMDB IDHMDB0041411
Secondary Accession Numbers
  • HMDB41411
Metabolite Identification
Common Name3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
Description3,4-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
Data?1677000521
SynonymsNot Available
Chemical FormulaC12H16O3
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Name6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol
Traditional Name6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-ol
CAS Registry Number65383-71-3
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 KeyOGDIMNNYYGBSQY-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.72 g/LALOGPS
logP2.28ALOGPS
logP1.54ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.08ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.42 m³·mol⁻¹ChemAxon
Polarizability22.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.70231661259
DarkChem[M-H]-147.9831661259
DeepCCS[M+H]+150.55830932474
DeepCCS[M-H]-148.230932474
DeepCCS[M-2H]-182.02630932474
DeepCCS[M+Na]+156.85830932474
AllCCS[M+H]+146.432859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-150.732859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-151.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-olCOC1=CC2=C(OC(C)(C)CC2O)C=C12440.2Standard polar33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-olCOC1=CC2=C(OC(C)(C)CC2O)C=C11635.6Standard non polar33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-olCOC1=CC2=C(OC(C)(C)CC2O)C=C11664.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol,1TMS,isomer #1COC1=CC=C2OC(C)(C)CC(O[Si](C)(C)C)C2=C11677.5Semi standard non polar33892256
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol,1TBDMS,isomer #1COC1=CC=C2OC(C)(C)CC(O[Si](C)(C)C(C)(C)C)C2=C11918.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-0900000000-a38694a9f4d90cf1a0502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-8390000000-6923d2d2b0d06842ea2d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Positive-QTOFsplash10-0596-5960000000-1437acfaf46e7f85a28e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Positive-QTOFsplash10-0pi3-2910000000-6ed78980c38c979c09102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Positive-QTOFsplash10-0a4i-9300000000-ed05c663fab4da52f3fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Negative-QTOFsplash10-0a4i-1290000000-889f1b5b9045226987f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Negative-QTOFsplash10-0a4i-3960000000-54ec6d8a3a8ac0e9cb762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Negative-QTOFsplash10-0a4i-9500000000-5d37d06286ae225da0822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Negative-QTOFsplash10-0a4i-0090000000-100ec2fa25f454972e622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Negative-QTOFsplash10-0a4i-1950000000-8fc9add44a37b71ecfb02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Negative-QTOFsplash10-0bvi-0900000000-ae8688ed22ad24ac5d7f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 10V, Positive-QTOFsplash10-052f-0930000000-017eb7344b5e01fd8e2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 20V, Positive-QTOFsplash10-00di-1910000000-4fe6f457a7154daf57312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol 40V, Positive-QTOFsplash10-0axu-5900000000-19d65bc930c2489773062021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021356
KNApSAcK IDC00054318
Chemspider ID23895812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24252761
PDB IDNot Available
ChEBI ID173602
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .