Mrv0541 02241211572D          

 22 24  0  0  0  0            999 V2000
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    0.5257   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027818

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O7/c1-7-8-2-3-15(4-8,13(7)20)6-21-14-12(19)11(18)10(17)9(5-16)22-14/h7-12,14,16-19H,2-6H2,1H3

> <INCHI_KEY>
PDFITCQLYDDVKZ-UHFFFAOYSA-N

> <FORMULA>
C15H24O7

> <MOLECULAR_WEIGHT>
316.3469

> <EXACT_MASS>
316.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56138813132294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-0.542701150333333

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200239283952346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210942649406146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083414456469

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
74.2308

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
10-Hydroxy-8-nor-2-fenchanone glucoside

> <CAS>
240495-82-3

$$$$