11289099
  -OEChem-03302210012D

 40 41  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11  2  1  1  0  0  0
  2 13  1  0  0  0  0
  7  3  1  1  0  0  0
  3 28  1  0  0  0  0
  8  4  1  6  0  0  0
  4 29  1  0  0  0  0
  9  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  1  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11289099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwCIAABgCAAiBCAAACAAAgAAAIiAAAAIgZMCKAERCiYAAlwAEPiAfA4KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)tetrahydropyran-3,4,5-triol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-methylol-6-phenethoxy-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
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/t10-,11-,12+,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLRIJUWUQTVDQE-RKQHYHRCSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
284.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
284.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
11  2  5
7  3  5
8  4  6
9  5  6

$$$$
