5460048
  -OEChem-05102409362D

 20 19  0     0  0  0  0  0  0999 V2000
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAMACAAABAAIAAAAiAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diformyloxypropyl formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid 2,3-diformyloxypropyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diformyloxypropyl formate

> <PUBCHEM_IUPAC_NAME>
2,3-diformyloxypropyl formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethanoyloxypropyl methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 2,3-diformyloxypropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
UFTFJSFQGQCHQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
176.03208797

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
176.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COC=O)OC=O)OC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COC=O)OC=O)OC=O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.03208797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$