124396489
  -OEChem-04282423302D

 50 52  0     1  0  0  0  0  0999 V2000
    7.2764   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8600    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    1.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  6 27  1  0  0  0  0
  7 10  1  6  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124396489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADRSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqCeCOlwBULuAfA4PwOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethoxy-4-[(2<I>R</I>,3<I>R</I>)-7-methoxy-3-methyl-5-[(<I>E</I>)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

> <PUBCHEM_IUPAC_NAME>
2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]coumaran-2-yl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYZVPGMCGPXCQO-FVFSBHJXSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
356.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C(=C3)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.16237386

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

$$$$
