Mrv0541 02241210542D          

 16 18  0  0  0  0            999 V2000
   -0.3253    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013532

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-

> <INCHI_KEY>
PDEQKAVEYSOLJX-YHYXMXQVSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18888168010979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.8203870296666658

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351693546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136924284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.4691

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Α-santalol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013532

> <GENERIC_NAME>
alpha-Santal-10-en-12-ol

$$$$