23252258
  -OEChem-04282422582D

 46 48  0     1  0  0  0  0  0999 V2000
    8.1424   -1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7260   -0.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    0.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    1.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6890   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  7 27  1  0  0  0  0
  8 12  1  1  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23252258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADRSgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNNiKGMRqCeCOlwBELuYfA4PwOoAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]prop-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]-2-propenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[(2<I>S</I>,3<I>R</I>)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <PUBCHEM_IUPAC_NAME>
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-coumaran-5-yl]acrolein

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWCSSLSMGCFIFR-LNFBDUAVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
356.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  8
12  16  8
12  17  8
13  15  8
14  18  8
15  18  8
16  19  8
17  20  8
19  21  8
20  21  8
7  11  6
8  12  5
9  10  8
9  13  8

$$$$
