Mrv0541 02241208472D          

 17 17  0  0  0  0            999 V2000
   -5.1268   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6978   -1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9834   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.9152    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB015478

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1

> <INCHI_KEY>
RGZSQWQPBWRIAQ-HUUCEWRRSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.354438756348262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.911965512666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4708710633739094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015478

> <GENERIC_NAME>
Anymol

$$$$