126963634
  -OEChem-04282423532D

 36 39  0     1  0  0  0  0  0999 V2000
    4.8370   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327   -0.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -0.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5274   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0274    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -0.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0949    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6841    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    0.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -0.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851    1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494    1.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
 18  2  1  1  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  3  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126963634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAaIEAAAwAAAAAAASAGABAAAAGgAAAAAADRSwmAMyCIAABACIAiDSCAACCAAgIAAIiAEACMgYJjKAMRiiMAAkwAEMqYeKyPCOgAAAAAAQAAAAAAAAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,8<I>b</I><I>S</I>)-3-[[(2<I>R</I>)-4-methyl-5-oxo-2<I>H</I>-furan-2-yl]oxymethylidene]-4,8<I>b</I>-dihydro-3<I>a</I><I>H</I>-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,8bS)-3-[[(2R)-4-methyl-5-oxidanylidene-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,8bS)-3-[[(2R)-5-keto-4-methyl-2H-furan-2-yl]oxymethylene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/t12-,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHSDUVBUZOUAOQ-BPLDGKMQSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
298.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
298.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(OC1=O)OC=C2C3CC4=CC=CC=C4C3OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H](OC1=O)OC=C2[C@H]3CC4=CC=CC=C4[C@H]3OC2=O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  1
13  16  8
14  17  8
16  17  8
18  2  5
6  23  5
7  24  5
9  10  8
9  13  8

$$$$
