11002708
  -OEChem-04232402402D

 44 48  0     1  0  0  0  0  0999 V2000
    2.0000    1.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -2.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    2.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827    2.2568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    0.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    3.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -1.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -3.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375    2.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 27  1  0  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  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
 11 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11002708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJEgAAwYAAAAAAAAEgBQAAAGgAAAAAADQSgmAMwDoAABACIAiDSCAACCAAgIAAIiAEGiIgdJjKEMRqiMCIkwBEOqAeKyPCOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S)-3,4-dipiperonyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DDWGQGZPYDSYEL-CABCVRRESA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
354.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  21  8
17  20  8
18  23  8
19  22  8
20  24  8
21  22  8
23  24  8
7  10  6
8  11  5

$$$$
