Mrv0541 02241214382D          

 16 16  0  0  0  0            999 V2000
   -1.0726   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028891

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3

> <INCHI_KEY>
QMXLZUOHZGYGDY-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.657716497461777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.7767904559999997

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.263725075318526

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007504388621555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.743137723333313

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
63.883799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-Dihydroxy-6,7-megastigmadien-9-one

> <CAS>
41703-38-2

$$$$