Mrv0541 05061310392D          

 18 21  0  0  0  0            999 V2000
    3.5859   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    1.7172    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  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032138

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12COC3(C1)C(=C2)C(O)C(=C)C1(CC1)C3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-11(16)10-6-12(2)7-15(10,18-8-12)13(3,17)14(9)4-5-14/h6,11,16-17H,1,4-5,7-8H2,2-3H3

> <INCHI_KEY>
WLMXEYUIRPFYIT-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.075403145049165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',8'-dimethyl-4'-methylidene-10'-oxaspiro[cyclopropane-1,3'-tricyclo[6.2.1.0¹,⁶]undecan]-6'-ene-2',5'-diol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.4748028440000001

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0437809488622

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.254292401079464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2663214108205336

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
67.92320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',8'-dimethyl-4'-methylidene-10'-oxaspiro[cyclopropane-1,3'-tricyclo[6.2.1.0¹,⁶]undecan]-6'-ene-2',5'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,12-Epoxy-7(14)-illudadiene-3,8-diol

> <CAS>
141940-50-3

$$$$