Mrv0541 02241207562D          

 17 18  0  0  0  0            999 V2000
   -0.9494   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -1.2130    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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025235

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3

> <INCHI_KEY>
AGUISGUERLMHFF-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35960785164035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.4260335973333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12325344227799

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
68.1595

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epiacorone

> <CAS>
10121-28-5

> <SYNONYMS>
Acorone

$$$$