Mrv1652306031608512D          

 21 21  0  0  1  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  6  0  0  0
 15  6  1  0  0  0  0
 11 15  1  1  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  1  0  0  0
 10 20  1  1  0  0  0
 11 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045131

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O5/c1-3-4-5-6-15-11-10(14)9(13)8(12)7(2)16-11/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1

> <INCHI_KEY>
MXMLDYZVUZXDAF-FBDQPXRJSA-N

> <FORMULA>
C11H22O5

> <MOLECULAR_WEIGHT>
234.292

> <EXACT_MASS>
234.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.538094817652368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.5259649319999997

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272700495894284

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.224803854417956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182330455787

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
57.605500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
pentyl 6-deoxy-alpha-L-mannopyranoside

> <CAS>
83161-22-2

$$$$