Mrv0541 02241208372D          

 17 18  0  0  0  0            999 V2000
   -0.7951   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    1.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025236

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1C(=O)CC(C)C11CC=C(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3

> <INCHI_KEY>
SXHQJMKFQDMBIW-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.82279761302116

> <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]dec-8-ene-2,7-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.276421297999999

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93876259856095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.655164488543542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
69.0354

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epiacoronene

> <CAS>
33983-45-8

> <SYNONYMS>
4-Acorene-3,8-dione

$$$$