Mrv0541 02241219452D          

 11 11  0  0  0  0            999 V2000
   -3.3295   -3.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0439   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6150   -4.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6150   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -6.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -6.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -6.6295    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
  3  4  1  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
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014912

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
ZYTMANIQRDEHIO-KXUCPTDWSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.941624764523382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.316627336

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.465337368746848

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8456614349101289

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.22279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014912

> <GENERIC_NAME>
(-)-Isopulegol

$$$$