Mrv0541 02241217522D          

 22 24  0  0  0  0            999 V2000
    0.5070   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030206

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3

> <INCHI_KEY>
XMJROHDIQQOWTO-UHFFFAOYSA-N

> <FORMULA>
C17H22O5

> <MOLECULAR_WEIGHT>
306.3536

> <EXACT_MASS>
306.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.254031878651915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.0729297373333337

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669974721206124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.943153056944441

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
79.6271

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cumambrin A

> <CAS>
20482-33-1

$$$$