Mrv0541 02241214542D          

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   -0.4077   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027459

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-15(6-18)8-2-3-16(4-8,14(15)22)7-23-13-12(21)11(20)10(19)9(5-17)24-13/h8-13,17-21H,2-7H2,1H3

> <INCHI_KEY>
VOSKDOKSPQKSPY-UHFFFAOYSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28344562835315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2674580049999995

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193444991824062

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21015993289328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.818600255102658

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
80.50649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-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>
(1S,3S,4R)-9,10-Dihydroxyfenchone 10-O-b-D-glucoside

> <CAS>
217960-77-5

> <SYNONYMS>
(1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside

$$$$