64981
  -OEChem-05102416442D

 51 53  0     1  0  0  0  0  0999 V2000
    6.5468    2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035   -2.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7445   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1329   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9441    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    1.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    1.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -3.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4442   -2.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900   -1.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478   -0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
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  5 27  1  0  0  0  0
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  9 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
64981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjKGMRqCcCMkwBELuAeKyPCOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-3-vanillyl-4-veratryl-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NQWVSMVXKMHKTF-JKSUJKDBSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
372.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
7  10  6
8  11  5

$$$$