Mrv0541 05061311582D          

 24 25  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
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  9  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033754

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2

> <INCHI_KEY>
NHBYOQPNAVRZAE-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45160847726686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.1291748026666664

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189624276216668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469603418678911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565317106

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
79.1931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside

> <CAS>
84744-60-5

$$$$