Mrv0541 05061308372D
16 18 0 0 0 0 999 V2000
2.7978 2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 1.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 5 1 0 0 0 0
12 4 1 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
13 9 1 0 0 0 0
13 10 1 0 0 0 0
14 8 1 0 0 0 0
14 11 1 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035645
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1CCC23OC12CC(CCC3C)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3
> <INCHI_KEY>
RGRYQUWGSJPMMK-UHFFFAOYSA-N
> <FORMULA>
C15H24O
> <MOLECULAR_WEIGHT>
220.3505
> <EXACT_MASS>
220.18271539
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
27.067759660772538
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,8-dimethyl-5-(prop-1-en-2-yl)-11-oxatricyclo[5.3.1.0¹,⁷]undecane
> <ALOGPS_LOGP>
4.29
> <JCHEM_LOGP>
3.910872351666667
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.25432013110417
> <JCHEM_POLAR_SURFACE_AREA>
12.53
> <JCHEM_REFRACTIVITY>
66.068
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.50e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,8-dimethyl-5-(prop-1-en-2-yl)-11-oxatricyclo[5.3.1.0¹,⁷]undecane
> <JCHEM_VEBER_RULE>
1
$$$$