Mrv1652304171923032D          

 14 14  0  0  0  0            999 V2000
 9969.2599 9968.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.4022 9968.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.2600 9967.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.8317 9966.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.4025 9967.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9968.5457 9968.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9968.5457 9967.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.8312 9967.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9967.1169 9967.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.1168 9968.5595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9967.8312 9968.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9969.2598 9969.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.9745 9970.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.6887 9968.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
 10  2  1  1  0  0  0
  9  5  1  6  0  0  0
  8  4  1  1  0  0  0
  7  3  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023588

> <DATABASE_NAME>
chemdb

> <SMILES>
CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
WYUFTYLVLQZQNH-JAJWTYFOSA-N

> <FORMULA>
C8H16O6

> <MOLECULAR_WEIGHT>
208.21

> <EXACT_MASS>
208.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.857190167039036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9326047596666664

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200261997443143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211001072696597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834093135563

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
45.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl beta-D-glucopyranoside

> <CAS>
3198-49-0

> <SYNONYMS>
Ethyl alpha-D-galactopyranoside

$$$$