154162
  -OEChem-10112120572D

 38 41  0     1  0  0  0  0  0999 V2000
    5.8365   -1.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -1.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201   -0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5483    0.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903   -1.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8365    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4201   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759    1.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1582   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -2.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    0.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    2.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -2.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  8  2  1  1  0  0  0
  2 22  1  0  0  0  0
 15  3  1  6  0  0  0
  3 37  1  0  0  0  0
 17  4  1  1  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  6  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAgQAAAAAAAAEAAAAAAGgAACAAADlSggAIACAAABgCIAiDSCAAAAAAgAAAICAEAAEgIFBIAIQACUAAFwAAIsQPK6PyPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydrobenzofuran-3a-yl]-6-hydroxy-6,7-dihydrobenzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydrobenzofuran-3a-yl]-6-hydroxy-6,7-dihydrobenzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,7<I>a</I><I>R</I>)-7<I>a</I>-[(3<I>a</I><I>S</I>,6<I>S</I>,7<I>a</I><I>S</I>)-6-hydroxy-2-oxo-3,6,7,7<I>a</I>-tetrahydro-1-benzofuran-3<I>a</I>-yl]-6-hydroxy-6,7-dihydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl]-6-hydroxy-6,7-dihydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,7aR)-7a-[(3aS,6S,7aS)-6-oxidanyl-2-oxidanylidene-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl]-6-oxidanyl-6,7-dihydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-keto-3,6,7,7a-tetrahydrobenzofuran-3a-yl]-6-hydroxy-6,7-dihydrobenzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O6/c17-10-3-4-15(8-14(20)21-12(15)6-10)16-7-11(18)2-1-9(16)5-13(19)22-16/h1-5,10-12,17-18H,6-8H2/t10-,11-,12+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNYIUJSJKZPDLL-ZTJZGAFRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
304.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
304.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C=CC2(C1OC(=O)C2)C34CC(C=CC3=CC(=O)O4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
8  2  5
15  3  6
17  4  5
7  10  5
9  23  6

$$$$
