Mrv0541 02241219562D          

 16 18  0  0  0  0            999 V2000
    0.2056    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016050

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CC2C1CCC1(C)CCCC2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3

> <INCHI_KEY>
FUQAYSQLAOJBBC-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.428381521558425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.427033741333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18952770320995593

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.50189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016050

> <GENERIC_NAME>
beta-Caryophyllene alcohol

$$$$