Mrv1533007131513482D          

 17 17  0  0  1  0            999 V2000
   -1.7136   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  6  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  1  0  0  0
 13  2  1  0  0  0  0
  8 13  1  1  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  1  0  0  0
  7 17  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026370

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1

> <INCHI_KEY>
KQQFKZUGBOQKLW-OOJXKGFFSA-N

> <FORMULA>
C8H16O6

> <MOLECULAR_WEIGHT>
208.21

> <EXACT_MASS>
208.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.24224685898207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.7580648596666677

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39408124076039

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090261756606555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814326454623936

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
45.8606

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl beta-D-fructofuranoside

$$$$