44578390
  -OEChem-04232403372D

 47 50  0     1  0  0  0  0  0999 V2000
    6.3234    0.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181    3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    4.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -4.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7936    0.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7398    0.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8425   -0.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7398   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -0.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -2.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -1.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    3.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -3.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    5.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    1.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    1.9525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -4.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -5.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -5.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  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 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  1  0  0  0
 10 14  1  1  0  0  0
 10 30  1  0  0  0  0
 11 15  1  1  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44578390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAASAAABQAAAGgAACAAADRSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjaGMRqCcCMl4BELuAfK6PyOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3<I>a</I><I>S</I>,6<I>S</I>,6<I>a</I><I>R</I>)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3<I>a</I>,6,6<I>a</I>-tetrahydro-1<I>H</I>-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_NAME>
(3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3aS,6S,6aR)-3,6-bis(3-methoxy-4-oxidanyl-phenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOVBAVJQHJYOID-MDVLYUJXSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
372.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3C(=O)O2)C4=CC(=C(C=C4)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  5
11  15  5
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  24  8
23  25  8
8  28  5
9  29  5

$$$$
