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

• ChemBase ID: 145462
• Molecular Formular: C12H26FeO16
• Molecular Mass: 482.17024
• Monoisotopic Mass: 482.05702225
• 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.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.O
• InChI: InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
• InChIKey: OKGNXSFAYMSVNN-SYAJEJNSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[(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: dihydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}ferrio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: D-Gluconic acid iron(II) salt dihydrate; Iron(II) D-gluconate dihydrate; D-葡萄糖酸 亚铁盐 二水合物; D-葡萄糖酸亚铁盐 二水合物

Database IDs

• CAS Number: 22830-45-1
• EC Number: 206-076-3
• MDL Number: MFCD00150872
• PubChem SID: 162239668; 24861251
• PubChem CID: 71311162

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

Physical Property

• Melting Point: 188 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +6.7°, c = 1 in H2O

Safety Information

• RTECS: LZ5180000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: [HOCH2[CH(OH)]4CO2]2Fe · 2H2O

DETAILS

Sigma Aldrich - 344427

Packaging
25, 500 g in poly bottle