Mrv0541 02241210212D          

 16 17  0  0  0  0            999 V2000
    1.4031   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015564

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC2(C)CCCC(C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3

> <INCHI_KEY>
DPQYOKVMVCQHMY-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.42608257641621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6096816480000014

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4615436652577537

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.2845

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-7-(prop-1-en-2-yl)-octahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015564

> <GENERIC_NAME>
Intermedeol

$$$$