Mrv0541 02241208502D          

 15 16  0  0  0  0            999 V2000
   -0.4121   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013585

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)\C=C\C12OC1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+

> <INCHI_KEY>
ZTJZJYUGOJYHCU-RMKNXTFCSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.947806853468908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.801826208666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.834268000666622

> <JCHEM_PKA_STRONGEST_BASIC>
-4.273887743309496

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
60.553799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013585

> <GENERIC_NAME>
5,6-Epoxy-7-megastigmen-9-one

$$$$