101110143
  -OEChem-06252205542D

 51 53  0     1  0  0  0  0  0999 V2000
    4.5981   -0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8301    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    2.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
  9  2  1  6  0  0  0
  2 38  1  0  0  0  0
 11  3  1  1  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101110143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAACAAADFSgmAIyCIAABgCIAqDSCAICAAAkAAAIiAFACMgJJjaANRiCcQAl4AELqYfKyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,5R,6S)-6-acetoxy-5-benzoyloxy-1-hydroxy-2-oxo-cyclohex-3-en-1-yl]methyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxo-1-cyclohex-3-enyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,5<I>R</I>,6<I>S</I>)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,5R,6S)-6-acetyloxy-1-oxidanyl-2-oxidanylidene-5-(phenylcarbonyloxy)cyclohex-3-en-1-yl]methyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,5R,6S)-6-acetoxy-5-benzoyloxy-1-hydroxy-2-keto-cyclohex-3-en-1-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20O8/c1-15(24)30-20-18(31-22(27)17-10-6-3-7-11-17)12-13-19(25)23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18,20,28H,14H2,1H3/t18-,20+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNBGLCKIRRONIV-QMHWCDLVSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
424.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C=CC(=O)C1(COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1[C@@H](C=CC(=O)[C@@]1(COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.11581759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
9  2  6
20  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
11  3  5
30  31  8

$$$$
