Mrv0541 02241211252D          

 18 19  0  0  0  0            999 V2000
    0.7281    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -2.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029515

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(O)C(O)CC(C=O)C11CCC(C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3

> <INCHI_KEY>
YIGYYGXJIDAEOF-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.30990410856134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.3183296336666668

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.020908557546367

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69063994752619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159691098782803

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.3223

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epioxylubimin

> <CAS>
69350-60-3

> <SYNONYMS>
Oxylubimin

$$$$