potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate

• ChemBase ID: 172459
• Molecular Formular: C5H9KO6
• Molecular Mass: 204.21966
• Monoisotopic Mass: 204.00361969
• SMILES: OC[C@H]([C@@H]([C@H](O)C(=O)[O-])O)O.[K+]
• Canonical SMILES: OC[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O.[K+]
• InChI: InChI=1S/C5H10O6.K/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);/q;+1/p-1/t2-,3+,4+;/m1./s1
• InChIKey: HSMKJRYJAZFMNP-VGFCZBDGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
• IUPAC Traditional name: potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
• Synonyms: 2,3,4,5-Tetrahydroxy-pentanoic Acid, Potassium Salt; Potassium D-lyxonate; D-Lyxonic Acid, Potassium Salt

Database IDs

• CAS Number: 78138-87-1
• PubChem SID: 164228369
• PubChem CID: 23666384

CALCULATED PROPERTIES

• Acid pKa: 3.3931398
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.873542
• LogD (pH = 7.4): -6.1840506
• Log P: -2.7794094
• Molar Refractivity: 43.1456 cm^3
• Polarizability: 13.187499 Å^3
• Polar Surface Area: 121.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 157-160°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer