magnesium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 128176
• Molecular Formular: C12H22MgO14
• Molecular Mass: 414.59968
• Monoisotopic Mass: 414.08599708
• SMILES: [Mg+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Mg+2]
• InChI: InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
• InChIKey: CTUVIUYTHWPELF-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: magnesium(2+) ion bis(D-gluconate)
• Synonyms: Magnesium gluconate

Database IDs

• CAS Number: 3632-91-5
• PubChem SID: 162222490
• PubChem CID: 11418570
• ATC CODE: A12CC03
• Chemspider ID: 9593457
• Wikipedia Title: Magnesium_gluconate

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: 10
• Lipinski's Rule of Five: true