5458848
  -OEChem-05092413472D

 19 20  0     1  0  0  0  0  0999 V2000
    6.3306    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAEgAAAAAAAAAgAAAABAAAAAAAAAAAGgAACAAACBSggAICAAAABgCIAKBSAAIACAAgIAAACAFAAEgBFBYAAAQCUAAF4AALEYPKYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-5-oxidanyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2-3,6-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YDDFVLGMVIJMMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
156.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
156.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(C2C(C1=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(C2C(C1=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
5  1  3
7  2  3
6  8  3

$$$$