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3,4-Dideoxyglucosone-3-ene

CAT: 0926-MD44643-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MD44643-01Size:1 mg
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CAS Number
252006-38-5
Synonyms
3,4-DGE
MDL Number
MFCD02683312
Smiles
C1=CC (=O) C (O[C@H]1CO) O
Molecular Formula
C6H8O4
Molecular Weight
144.13 g/mol
Controlled
No

Chemical Information

3,4-Dideoxyglucosone-3-ene

structure in first source

CAS Number252006-38-5
PubChem CID15485370
IUPAC Name(2R)-6-hydroxy-2-(hydroxymethyl)-2H-pyran-5-one
Molecular FormulaC6H8O4
Molecular Weight144.12
XLogP-1.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity163
SMILES
C1=CC(=O)C(O[C@H]1CO)O
InChI
InChI=1S/C6H8O4/c7-3-4-1-2-5(8)6(9)10-4/h1-2,4,6-7,9H,3H2/t4-,6?/m1/s1
InChIKey
WNKYVCKDIDTELO-NJXYFUOMSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dideoxyglucosone-3-ene
CAS: 252006-38-5
CID: 15485370
Formula: C6H8O4
MW: 144.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.12
XLogP3-1.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass144.04225873
Monoisotopic Mass144.04225873
Topological Polar Surface Area66.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GC1951-1mg3,4-Dideoxyglucosone-3-ene
D2095953,4-Dideoxyglucosone-3-ene (Mixture of Isomers)
0088611,6-Diacetyl 3,4-Dideoxyglucosone-3-ene
RG-A261135-014-Ethyloct-3-Ene
PC55643,3,4,4,4-Pentafluorobut-1-ene
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PC91033,3-Dichloro-4,4,4-trifluorobut-1-ene
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