Mrv0541 02241218512D          

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M  END
> <DATABASE_ID>
CHEM027456

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC(O)C(C)(C2)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(3,5-7)14(15)23-13-12(21)11(20)10(19)8(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
ZXTOJNKDXKFQAG-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59161222326122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.856281368333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185596821636985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20883622125441

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964442858662733

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2R,4S,6R)-2,6-Fenchanediol 2-O-b-D-glucoside

> <CAS>
217960-81-1

$$$$