56841131
  -OEChem-04282423402D

 51 55  0     1  0  0  0  0  0999 V2000
    5.7497    2.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    1.3070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5518    1.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4178    0.3070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579    0.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56841131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBQAAAGgAAAAAADQSgmAMyDoAABACIAiDSCAACCAAgIAAAiAEGiIgdJzKEMRqiMCIlwBUOqAfK7PzOoQABCAAYQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,5aS,8aR)-5-(2,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,5aS,8aR)-5-(2,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,5<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-5-(2,4,5-trimethoxyphenyl)-5<I>a</I>,8,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME>
(5S,5aS,8aR)-5-(2,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,5aS,8aR)-5-(2,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,5aS,8aR)-5-asaryl-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O7/c1-24-15-8-17(26-3)16(25-2)7-14(15)21-13-6-19-18(28-10-29-19)5-11(13)4-12-9-27-22(23)20(12)21/h5-8,12,20-21H,4,9-10H2,1-3H3/t12-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUGXVGMIXLPLHW-QDEDPJFRSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
398.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1[C@H]2[C@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  32  5
12  14  8
12  17  8
14  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  24  8
22  23  8
23  25  8
24  25  8
8  30  6
9  31  6

$$$$
