Mrv0541 02241207442D          

 25 27  0  0  0  0            999 V2000
    0.4764    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7814    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
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  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB010231

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-

> <INCHI_KEY>
FIZFZQIBGCHOJY-IUXPMGMMSA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.4831

> <EXACT_MASS>
338.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08190216560661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.514003465

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097414071946646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.10050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010231

> <GENERIC_NAME>
Santalyl phenylacetate

$$$$