Mrv0541 05061305082D          

 31 33  0  0  0  0            999 V2000
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   -3.9105   -8.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024319

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC2OC(OC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O11/c21-8-11-14(23)17(26)19(29-11)28-9-12-15(24)16(25)18(27)20(30-12)31-13(22)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-21,23-27H,8-9H2/b7-6+

> <INCHI_KEY>
XEEBIXBFIAEQFZ-VOTSOKGWSA-N

> <FORMULA>
C20H26O11

> <MOLECULAR_WEIGHT>
442.4138

> <EXACT_MASS>
442.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7977096071046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.0391492036666663

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.483218929519026

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934474228846234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
101.94189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-O-E-Cinnamoyl-(6-arabinosylglucose)

> <CAS>
181373-66-0

$$$$