(3R,4S)-1,3,4,5-tetrahydroxypentan-2-one

• ChemBase ID: 130220
• Molecular Formular: C5H10O5
• Molecular Mass: 150.1299
• Monoisotopic Mass: 150.05282342
• SMILES: C([C@@H]([C@H](C(=O)CO)O)O)O
• Canonical SMILES: OC[C@@H]([C@H](C(=O)CO)O)O
• InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1
• InChIKey: ZAQJHHRNXZUBTE-WVZVXSGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one
• IUPAC Traditional name: xylulose
• Synonyms: threo-Pentulose; threo-2-Pentulose; Xylulose

Database IDs

• CAS Number: 5962-29-8
• PubChem SID: 162224500
• PubChem CID: 22253
• CHEBI ID: 17399
• Chemspider ID: 20892
• Wikipedia Title: Xylulose

CALCULATED PROPERTIES

• Acid pKa: 10.569923
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.6367006
• LogD (pH = 7.4): -2.6369903
• Log P: -2.636697
• Molar Refractivity: 31.5993 cm^3
• Polarizability: 12.73608 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Syrup