Mrv0541 02241216142D          

 17 18  0  0  0  0            999 V2000
   -0.5900    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014612

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C(O)CC(=O)C2CCC(CC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h10-13,16H,1,5-8H2,2-4H3

> <INCHI_KEY>
SNEXDCBPEIQRSH-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.595886944472205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4,4a-dimethyl-6-(prop-1-en-2-yl)-decahydronaphthalen-1-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.848780992666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.767256993538325

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75591048814719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.903693088792158

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.7082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4,4a-dimethyl-6-(prop-1-en-2-yl)-octahydronaphthalen-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014612

> <GENERIC_NAME>
Dihydrocapsenone

$$$$