Mrv0541 05061309192D          

 18 19  0  0  0  0            999 V2000
    5.8628    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    3.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    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
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015712

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C\CC\C(C)=C/C(O)C2C(C1)OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7-,10-6-

> <INCHI_KEY>
FRDLPOYYWWRSPZ-ZVEIMFCASA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.78192610689755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4710048466666663

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.18268648207417

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.624850725106088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.058393678865861

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.5171

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6,10-dimethyl-3-methylidene-3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015712

> <GENERIC_NAME>
Desacetyllaurenobiolide

$$$$