Mrv0541 02241209482D          

 23 24  0  0  0  0            999 V2000
   -2.1362   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.8688    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  2  0  0  0  0
  3 16  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
 10 15  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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025255

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-11(2)18(20)22-16-10-15-14(5)19(21)23-17(15)9-12(3)7-6-8-13(16)4/h8-9,11,15-17H,5-7,10H2,1-4H3/b12-9+,13-8+

> <INCHI_KEY>
XXAILDIUKGAZIM-GHEQENTPSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27367171401677

> <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-5-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.270003115333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.666611361988777

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
89.81479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

$$$$