10685477
  -OEChem-05122416382D

 40 42  0     1  0  0  0  0  0999 V2000
    5.6808    2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -1.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255    0.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   -1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 23  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10685477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIwDoAABgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCERKCcAAkwBEImAeKyPCOgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-3,4-bis(3-hydroxybenzyl)tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
298.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
298.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  21  8
19  22  8
20  22  8
5  8  6
6  9  5

$$$$