[(2,3,4,5,6,7-hexahydroxyheptanoyl)oxy]magnesio 2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 104006
• Molecular Formular: C14H26MgO16
• Molecular Mass: 474.65164
• Monoisotopic Mass: 474.10712645
• SMILES: OCC(O)C(O)C(O)C(O)C(O)C(=O)O[Mg]OC(=O)C(O)C(O)C(O)C(O)C(O)CO
• Canonical SMILES: OCC(C(C(C(C(C(=O)O[Mg]OC(=O)C(C(C(C(C(CO)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C7H14O8.Mg/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2
• InChIKey: MMSNUIOBUPTENW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,5,6,7-hexahydroxyheptanoyl)oxy]magnesio 2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC Traditional name: [(2,3,4,5,6,7-hexahydroxyheptanoyl)oxy]magnesio 2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: Magnesium D-glycero-D-glucoheptonate; MAGNESIUM α-GLUCOHEPTONATE

Database IDs

• CAS Number: 68475-44-5
• EC Number: 270-642-6
• PubChem SID: 162090748
• PubChem CID: 44134809

CALCULATED PROPERTIES

• Acid pKa: 11.477174
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -9.1008005
• LogD (pH = 7.4): -9.100837
• Log P: -9.1008
• Molar Refractivity: 86.6118 cm^3
• Polarizability: 38.51736 Å^3
• Polar Surface Area: 295.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)