Mrv0541 02241208192D          

 17 18  0  0  0  0            999 V2000
   -0.5293   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  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
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033008

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3

> <INCHI_KEY>
JNIVOKDEGVTPPC-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.517484398244836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.5018320570000014

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.429275367592318

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.431252459712475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2979697911637404

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-hydroxy-7-isopropyl-4-methylidene-octahydroinden-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tuberonone

> <CAS>
147545-38-8

$$$$