169607
  -OEChem-05112403132D

 31 31  0     1  0  0  0  0  0999 V2000
    4.5981   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  8 19  1  0  0  0  0
  9 12  1  1  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAgjSiAAACAAgIAAAAAEAAEgABBYAIQAAQAAEoAAAIIGIbgxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>S</I>,3<I>S</I>,4<I>S</I>)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2<I>H</I>-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2S,3S,4S)-3-methanoyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S,3S,4S)-5-carbomethoxy-3-formyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQFAJBBHEYTHKF-BIIVOSGPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
242.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
242.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
7  11  6
8  14  5
9  12  5

$$$$