Mrv0541 02241215022D          

 24 26  0  0  0  0            999 V2000
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   -2.4500   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1650   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5275   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1517    1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027455

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3

> <INCHI_KEY>
QSWGTHMJOKIYMV-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6258404107677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.1234894383333325

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.162424522790428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206015103845534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8773127127945477

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
80.58279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside

> <CAS>
217960-85-5

$$$$