Mrv0541 05061309092D          

 17 18  0  0  0  0            999 V2000
    4.5726   -3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030183

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C1=C\CCC2(C)OC2CC(C)(C)\C=C\C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-

> <INCHI_KEY>
UXYYOHOTPOQJPD-MHLOZHTBSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.970566602385176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.6699593813333324

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007930960006638

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
70.9789

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zerumbone oxide

> <CAS>
22471-70-1

$$$$