Mrv0541 01251306422D          

 16 18  0  0  0  0            999 V2000
   -2.3866   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -3.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
  3 12  1  0  0  0  0
  1 13  2  0  0  0  0
  5 14  1  0  0  0  0
  4  5  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031550

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3

> <INCHI_KEY>
KTPOZFYJWLGJGH-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.01711263797589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,11-tetramethyltricyclo[5.4.0.0²,⁸]undec-10-en-9-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.5376527893333325

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.686840391516764

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7608041158443495

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11-tetramethyltricyclo[5.4.0.0²,⁸]undec-10-en-9-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Vulgarone B

> <CAS>
64180-68-3

$$$$