hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 130839
• Molecular Formular: C12H24MgO15
• Molecular Mass: 432.61496
• Monoisotopic Mass: 432.09656177
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Mg]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O.O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Mg]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O.O
• InChI: InChI=1S/2C6H12O7.Mg.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
• InChIKey: IAKLPCRFBAZVRW-XRDLMGPZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: D-Gluconic acid hemimagnesium salt; D-Gluconic acid magnesium salt; Magnesium D-gluconate hydrate; D-Gluconic acid magnesium salt hydrate; D-葡萄糖酸 半镁盐; D-葡萄糖酸 镁盐; 葡萄糖酸镁 水合物; D-葡萄糖酸 镁盐 水合物

Database IDs

• CAS Number: 3632-91-5; 59625-89-7
• EC Number: 222-848-2
• MDL Number: MFCD00150971
• PubChem SID: 24897015; 162225117; 24882341; 24861252; 24895362
• PubChem CID: 16212261

CALCULATED PROPERTIES

• Acid pKa: 11.488441
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -7.7558002
• LogD (pH = 7.4): -7.7558355
• Log P: -7.7558
• Molar Refractivity: 74.6868 cm^3
• Polarizability: 33.48715 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)
• Flash Point: 100 °C; 212 °F
• Optical Rotation: [α]20/D +11.5±1°, c = 1% in H2O; [α]20/D +11°, c = 1.8 in H2O

Safety Information

• RTECS: OM3480000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 97%; 98-102% (calc. based on dry substance, KT)
• Grade: purum
• Suitability: meets USP testing specifications
• Impurities: 3-12% water
• Linear Formula: [HOCH2[CH(OH)]4CO2]2Mg · xH2O
• Empirical Formula (Hill Notation): C12H22MgO14 · xH2O