Mrv0541 02241208202D          

 23 25  0  0  0  0            999 V2000
    0.6621    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9127   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1991   -1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.9177    0.0000 C   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
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  7 11  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027461

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-15(2)7-4-9(16(3,5-7)14(15)21)23-13-12(20)11(19)10(18)8(6-17)22-13/h7-13,17-20H,4-6H2,1-3H3

> <INCHI_KEY>
NSQBEKJIIBBOAS-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15706093602991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.06327324133333417

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200078345309507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210531199272449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454486346

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,4S,6R)-6-Hydroxyfenchone glucoside

> <CAS>
155960-76-2

$$$$