13917009
  -OEChem-10112120552D

 56 57  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
  2 18  1  0  0  0  0
 13  3  1  6  0  0  0
  3 19  1  0  0  0  0
 14  4  1  6  0  0  0
  4 21  1  0  0  0  0
 16  5  1  1  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 24  2  0  0  0  0
 11 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  1  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 30  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13917009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADBSwmAMyDoAABACIAijSiAACCAAkIAAIiAEGCMgdJjKENRqiOSClwBEOqYfI7AzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-(4-formylphenoxy)tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methanoylphenoxy)oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-(4-formylphenoxy)tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-9,17-21H,10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDLMQSSFJCERSO-YMQHIKHWSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
452.13186158

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O11

> <PUBCHEM_MOLECULAR_WEIGHT>
452.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.13186158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  17  5
12  2  5
20  26  8
20  27  8
26  28  8
27  29  8
28  31  8
29  31  8
13  3  6
14  4  6
16  5  5

$$$$
