Mrv0541 02241219222D          

 17 19  0  0  0  0            999 V2000
   -1.3386    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.7275    0.0000 C   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
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026861

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3C(CC1=O)C2(C)CCC(=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h8-9,12-13H,5-7H2,1-4H3

> <INCHI_KEY>
PZYLIQGFDJFRCZ-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58560764302674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,7,9-tetramethyltricyclo[5.4.0.0²,⁸]undecane-4,10-dione

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.9162037630000004

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.784482049009817

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142278008519989

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
66.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,7,9-tetramethyltricyclo[5.4.0.0²,⁸]undecane-4,10-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,10-Longipinanedione

> <CAS>
88198-34-9

$$$$