Mrv0541 05061308402D          

 19 21  0  0  0  0            999 V2000
    2.9234   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029606

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(OC(=O)C3=C)C1(O)C(=C)CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3

> <INCHI_KEY>
CFUWPZZLCJXNSQ-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.007588816067965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.43558687

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.701354924324207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859722739922915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745770183328837

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
68.779

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-hexahydro-3aH-naphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tanacetin

> <CAS>
1401-54-3

$$$$