(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid

• ChemBase ID: 130217
• Molecular Formular: C5H10O6
• Molecular Mass: 166.1293
• Monoisotopic Mass: 166.04773804
• SMILES: C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](C(=O)O)O)O)O
• InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1
• InChIKey: QXKAIJAYHKCRRA-FLRLBIABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid
• IUPAC Traditional name: xylonic acid
• Synonyms: Lyxonic acid; Xylonate; Xylonic acid

Database IDs

• CAS Number: 17828-56-7
• PubChem SID: 162224497
• PubChem CID: 6602431
• Chemspider ID: 5034782
• Wikipedia Title: Xylonic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.3931398
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.873542
• LogD (pH = 7.4): -6.1840506
• Log P: -2.7794094
• Molar Refractivity: 32.3085 cm^3
• Polarizability: 13.306913 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true