sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 312983
• Molecular Formular: C6H11NaO7
• Molecular Mass: 218.13711
• Monoisotopic Mass: 218.04024697
• SMILES: [C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(=O)[O-])O)O.[Na+]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Na+]
• InChI: InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
• InChIKey: UPMFZISCCZSDND-JJKGCWMISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: sodium D-gluconate
• Synonyms: Sodium Gluconate

Database IDs

• CAS Number: 527-07-1

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium