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

• ChemBase ID: 157801
• Molecular Formular: C12H24FeO15
• Molecular Mass: 464.15496
• Monoisotopic Mass: 464.04645757
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Fe]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[Fe]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O.O
• InChI: InChI=1S/2C6H12O7.Fe.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: BJBSKTPEFSQVHL-XRDLMGPZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}ferrio (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}ferrio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: Ferrous gluconate hydrate; Iron(II) gluconate hydrate; 葡糖酸亚铁 水合物; 葡糖酸铁(II) 水合物

Database IDs

• CAS Number: 699014-53-4
• MDL Number: MFCD04037236
• Beilstein Number: 3805721
• PubChem SID: 162251938; 24868482
• PubChem CID: 16212939

CALCULATED PROPERTIES

• Acid pKa: 11.357732
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -6.5558004
• LogD (pH = 7.4): -6.5558476
• Log P: -6.5558
• Molar Refractivity: 74.6868 cm^3
• Polarizability: 34.620823 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: purum p.a.
• Antion Traces: chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Loss on Drying: 5-15% loss on drying
• Linear Formula: (C6H11O7)2Fe · aq