Mrv0541 02241207542D          

 20 21  0  0  0  0            999 V2000
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    1.2406   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8133    0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8133    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023457

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2

> <INCHI_KEY>
MLRIJUWUQTVDQE-UHFFFAOYSA-N

> <FORMULA>
C14H20O6

> <MOLECULAR_WEIGHT>
284.305

> <EXACT_MASS>
284.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27744890957053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.27627839200000043

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250835140363

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21097236237618

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
70.04220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Phenylethyl beta-D-glucopyranoside

> <CAS>
18997-54-1

> <SYNONYMS>
2-Phenylethyl alpha-D-glucopyranoside; 2-Phenylethyl beta-D-galactopyranoside

$$$$