(3R)-1,3,4-trihydroxybutan-2-one

• ChemBase ID: 127298
• Molecular Formular: C4H8O4
• Molecular Mass: 120.10392
• Monoisotopic Mass: 120.04225874
• SMILES: O=C(CO)[C@H](O)CO
• Canonical SMILES: OCC(=O)[C@@H](CO)O
• InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1
• InChIKey: UQPHVQVXLPRNCX-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1,3,4-trihydroxybutan-2-one
• IUPAC Traditional name: D-erythrulose
• Synonyms: D-Erythrulose; Glycerotetrulose; Erythrulose

Database IDs

• CAS Number: 496-55-9
• PubChem SID: 162221619
• PubChem CID: 5460177
• CHEBI ID: 16023
• Chemspider ID: 4573812
• Wikipedia Title: Erythrulose

CALCULATED PROPERTIES

• Acid pKa: 12.324061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.006362
• LogD (pH = 7.4): -2.0063672
• Log P: -2.006362
• Molar Refractivity: 25.6368 cm^3
• Polarizability: 10.220809 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Syrup