Mrv0541 02241218112D          

 16 18  0  0  0  0            999 V2000
    1.2005    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  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
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015744

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1C2C3CC=C(C)C2C3(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10-14,16H,6-7H2,1-4H3

> <INCHI_KEY>
BVCNHEVITXGCEP-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.87824219917133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,8-dimethyl-5-(propan-2-yl)tricyclo[4.4.0.0²,⁷]dec-8-en-4-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.7793653656666675

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.761077477857274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7163047111852271

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.3604

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2,8-dimethyltricyclo[4.4.0.0²,⁷]dec-8-en-4-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015744

> <GENERIC_NAME>
8alpha-3-Copaen-8-ol

$$$$