Mrv0541 02241208332D          

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   -0.4076   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7330   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7387    2.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027462

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-15(2)8-3-4-16(5-8,14(15)21)7-22-13-12(20)11(19)10(18)9(6-17)23-13/h8-13,17-20H,3-7H2,1-2H3

> <INCHI_KEY>
WERYFGDRRGZFRG-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37252064537519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
0.013313151666667057

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200239283353653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210942647866844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834144564753

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.73179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-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,4R)-10-Hydroxyfenchone glucoside

> <CAS>
217960-75-3

$$$$