Mrv0541 05061309382D          

 19 20  0  0  0  0            999 V2000
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016225

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3

> <INCHI_KEY>
DRFSOBZVMGLICQ-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.687189206889485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
3.8582338096666655

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010767633901923

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.3924

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016225

> <GENERIC_NAME>
Guaiol acetate

$$$$