Mrv0541 02241216282D          

 16 17  0  0  0  0            999 V2000
    0.2426   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    0.7687    0.0000 O   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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014357

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2=C1CC(CCC2C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3

> <INCHI_KEY>
TWVJWDMOZJXUID-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.675551355739366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.417108399333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.369380173649528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8876331120456963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2409

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014357

> <GENERIC_NAME>
Guaiol

$$$$