Mrv0541 02241214362D          

 16 17  0  0  0  0            999 V2000
    1.0724    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.8562    0.0000 C   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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>
FDB016012

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CCC(C)C2(O)CCC(C)=CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3

> <INCHI_KEY>
COGPRPSWSKLKTF-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82814103329142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.6946274139999993

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20672885428184162

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016012

> <GENERIC_NAME>
Epicubenol

$$$$