Mrv0541 05061304512D          

 16 18  0  0  0  0            999 V2000
    1.7565    3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023355

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(O)CCC2CC3(OC3C12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-7-10(15)5-4-9-6-13(8(2)14)11(16-13)12(7,9)3/h7,9-11,15H,4-6H2,1-3H3

> <INCHI_KEY>
IDTQMVOQRHWPMV-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.71765922036098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-hydroxy-1b,2-dimethyl-octahydro-1aH-indeno[1,2-b]oxiren-6a-yl}ethan-1-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3923392426666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.671990561956402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936362278803653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826284979628218

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
59.1606

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-hydroxy-1b,2-dimethyl-hexahydro-1aH-indeno[1,2-b]oxiren-6a-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxyeremopetasinorol

> <CAS>
182127-78-2

$$$$