Mrv0541 02241216422D          

 21 22  0  0  0  0            999 V2000
   -2.4994    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.3901    0.0000 O   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  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015625

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1C\C(C)=C\CC\C(C)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+

> <INCHI_KEY>
UPNVKIZABMRHNR-BBYAVRKXSA-N

> <FORMULA>
C17H22O4

> <MOLECULAR_WEIGHT>
290.3542

> <EXACT_MASS>
290.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.854303366874877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9121302570000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197895542854455

> <JCHEM_PKA_STRONGEST_BASIC>
-6.637506960668167

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
80.6686

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015625

> <GENERIC_NAME>
Tulipinolide

$$$$