2363
  -OEChem-04262402592D

 52 56  0     1  0  0  0  0  0999 V2000
    6.3746    3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068    0.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.4626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1767    1.9626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0427    0.4626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3107    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    1.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    2.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    2.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -1.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -2.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -3.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3308   -3.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628   -0.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  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 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  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
 13 18  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBQAAAGgAACAAADQSgmAMyDoAABgCIAiDSCAACCAAgIAAAiAEGiIgdJzKGMRqicCMlwBUPuAeK6PyOoAABCAAYQADAAAYQADCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HLBPOYVRLSXWJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
414.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  12  3
11  17  3
13  15  8
13  18  8
15  19  8
17  22  8
17  23  8
18  20  8
19  21  8
20  21  8
22  25  8
23  24  8
24  27  8
25  27  8
9  16  3

$$$$