Mrv0541 05061305342D          

 18 20  0  0  0  0            999 V2000
   -0.3193   -0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -0.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024912

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CO)CC2=C(C1)C(C)(O)C1(CC1)C(=C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h16,18H,1,4-8H2,2-3H3

> <INCHI_KEY>
QZJXMQBEUMDWAU-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46161372711808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-hydroxy-2'-(hydroxymethyl)-2',4'-dimethyl-6'-methylidene-1',2',3',4',6',7'-hexahydrospiro[cyclopropane-1,5'-indene]-7'-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1923883616666664

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.27181289896502

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874730685565872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3677042584134407

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.17609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-hydroxy-2'-(hydroxymethyl)-2',4'-dimethyl-6'-methylidene-1',3'-dihydrospiro[cyclopropane-1,5'-indene]-7'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Illudin C2

> <CAS>
181294-94-0

> <SYNONYMS>
Illudin C3

$$$$