Mrv0541 02241207522D          

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   -0.3584    3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034324

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3

> <INCHI_KEY>
NBLLRWANAFOKON-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.61802679813543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.0714013960000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090123440953

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200138239156503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437587418

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
79.5729

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,4,5-Trimethoxyphenyl glucoside

> <CAS>
41514-64-1

$$$$