10948757
  -OEChem-04192412532D

 49 51  0     1  0  0  0  0  0999 V2000
    6.5468    3.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3776    1.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5686    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    2.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    1.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    3.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    2.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    1.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245   -1.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187   -1.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    0.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147    0.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1166    1.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 35  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 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  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 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  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
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10948757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAACAAADRSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNNjKGMRqCcCMlwBELuAfK6PSOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-vanillyl-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UKHWOLNMBQSCLJ-BIENJYKASA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
374.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)O)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)[C@@H](C3=CC(=C(C=C3)O)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
10  2  5
20  24  8
21  24  8
22  25  8
23  25  8
8  28  6
9  12  6

$$$$