Mrv0541 02241214242D          

 17 18  0  0  0  0            999 V2000
    0.0000   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4288    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7150   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  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  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB013625

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12C(=C)CCC[C@]1(C)CC[C@@H](C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1

> <INCHI_KEY>
TYQALBNCJWAILN-GZBFAFLISA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.88905305039973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.257605511666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.447674236382717

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5724915864397335

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.2956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylidene-hexahydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013625

> <GENERIC_NAME>
Acolamone

$$$$