70695727
  -OEChem-05052403032D

 46 50  0     1  0  0  0  0  0999 V2000
    8.3892    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380   -0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380   -2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -1.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9110   -0.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4937   -0.7126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0040   -0.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4110    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0918   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0918   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6216   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -1.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    1.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -2.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468   -2.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    1.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0825   -2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0825   -1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    3.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  1  0  0  0
  9 29  1  0  0  0  0
 10 14  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 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 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  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 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  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 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70695727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJEgAAwYAAAAAASAEgBQAAAGgAACAAADRSgmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqicCMlwBEPuAfA4PwOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>R</I>,3<I>a</I><I>S</I>,6<I>S</I>,6<I>a</I><I>S</I>)-3-(1,3-benzodioxol-5-yl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBIRCRCPHNUJAS-FQZPYLGXSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
356.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  14  6
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  22  8
20  22  8
21  24  8
23  24  8
7  27  5
8  28  5
9  13  5

$$$$