Mrv0541 02241218592D          

 18 20  0  0  0  0            999 V2000
   -2.0615    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -1.0386    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015708

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=COC2=C1C(=O)C1OC1(C)CC\C=C(C)\C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+

> <INCHI_KEY>
CVIVANCKIBYAOP-WEVVVXLNSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.35996180896715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8549102296666664

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14060182507373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5724555056299496

> <JCHEM_POLAR_SURFACE_AREA>
42.74

> <JCHEM_REFRACTIVITY>
69.69720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015708

> <GENERIC_NAME>
Zederone

$$$$