72434
  -OEChem-04282423402D

 51 55  0     1  0  0  0  0  0999 V2000
    5.7497    3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    1.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5518    1.9626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4178    0.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    2.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059   -3.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528   -3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.5005    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 23  1  0  0  0  0
  5 27  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  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
 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  2  0  0  0  0
 16 22  1  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  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  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>
72434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBQAAAGgAAAAAADQSgmAMyDoAABACIAiDSCAACCAAgIAAAiAEGiIgdJzKEMRqiMCIlwBUOqAeK6PyOoAABCAAQQADAAAYQACCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13?,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGLXUQQMLLIKAN-CFNCIARGSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
398.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3C(CC4=CC5=C(C=C24)OCO5)COC3=O

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  6
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  5
9  11  3

$$$$
