Mrv0541 02241211472D          

 17 17  0  0  0  0            999 V2000
    0.2262    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034608

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3

> <INCHI_KEY>
DMALNKYCYUUBGC-UHFFFAOYSA-N

> <FORMULA>
C11H22O6

> <MOLECULAR_WEIGHT>
250.2888

> <EXACT_MASS>
250.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.523252765869263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6005408733333332

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200251469492649

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210973993814452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797089

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.019800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside

> <CAS>
132294-80-5

$$$$