Mrv1533007131514012D          

 16 18  0  0  0  0            999 V2000
   -0.0091   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029746

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2C(C)(C)C3CC12CC(O)C3=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3

> <INCHI_KEY>
DJYWGTBEZVORGE-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.503347643264565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.9282807896666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.68476182030719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1870851797976343

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.1374

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0¹,⁵]undecan-9-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029746

> <GENERIC_NAME>
cedr-8(15)-en-9-ol

$$$$