5281567
  -OEChem-04182422282D

 34 36  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEgBAAAAGgAAAAAADBSgmAMyDoAABACIAiDSCAACCAAgIAAIiAAGiMgdJiKEMRqiMCIlwBEOqQeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(<I>E</I>)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTEXBOVBADJOQH-FWEMWIAWSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
274.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
274.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  13  8
10  16  8
12  13  8
12  14  8
14  18  8
16  18  8
6  8  6

$$$$