Mrv0541 05061309192D          

 17 18  0  0  0  0            999 V2000
   -0.9140    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030429

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+

> <INCHI_KEY>
XVOHELPNOXGRBQ-IKVLVDHLSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.3022

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.843751579011666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.5997842779999987

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.46726056778723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4051393097129625

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
71.0907

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10-trimethyl-7H,8H,11H-cyclodeca[b]furan-4-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Furanodienone

> <CAS>
24268-41-5

> <SYNONYMS>
Isofuranodienone

$$$$