potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

• ChemBase ID: 129050
• Molecular Formular: C6H7KO6
• Molecular Mass: 214.21448
• Monoisotopic Mass: 213.98796962
• SMILES: OC1=C([O-])[C@@H]([C@@H](O)CO)OC1=O.[K+]
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=C1[O-])O)O.[K+]
• InChI: InChI=1S/C6H8O6.K/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
• InChIKey: CONVKSGEGAVTMB-RXSVEWSESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate
• IUPAC Traditional name: potassium vitamin-C
• Synonyms: Monopotassium ascorbate; Potassium L-ascorbate; Potassium ascorbate

Database IDs

• CAS Number: 15421-15-5
• PubChem SID: 162223351
• PubChem CID: 50951902; 23687519
• Wikipedia Title: Potassium_ascorbate

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 47.5824 cm^3
• Polarizability: 14.099697 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 980 mg/mL in water