Mrv0541 02241216262D          

 17 18  0  0  0  0            999 V2000
   -1.0902   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8046   -1.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8046   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3757   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -2.7107    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  0  0  0  0
  1  8  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017540

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1

> <INCHI_KEY>
MPYYVGIJHREDBO-YWPYICTPSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.44977180874104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.862706903

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045615363243437

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.2423

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017540

> <GENERIC_NAME>
Bornyl isovalerate

$$$$