calcium bis((5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-4,5-dihydrofuran-2-olate) dihydrate

• ChemBase ID: 126328
• Molecular Formular: C12H18CaO14
• Molecular Mass: 426.34092
• Monoisotopic Mass: 426.03224624
• SMILES: [Ca+2].O=C1C(=C([O-])O[C@@H]1[C@@H](O)CO)O.O=C1C(=C([O-])O[C@@H]1[C@@H](O)CO)O.O.O
• Canonical SMILES: OC[C@@H]([C@H]1OC(=C(C1=O)O)[O-])O.OC[C@@H]([C@H]1OC(=C(C1=O)O)[O-])O.O.O.[Ca+2]
• InChI: InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-8,10-11H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
• InChIKey: FWGHSAZDJGAESH-FWCDDDAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-4,5-dihydrofuran-2-olate) dihydrate
• IUPAC Traditional name: calcium bis((5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-5H-furan-2-olate) dihydrate
• Synonyms: Calcium diascorbate; Calcium L-ascorbate; Hemicalcium ascorbate; Calci-C; E 302; Calcium ascorbate

Database IDs

• CAS Number: 5743-27-1
• PubChem SID: 162220666
• PubChem CID: 54682536; 21967
• Chemspider ID: 4445637
• Wikipedia Title: Calcium_ascorbate

CALCULATED PROPERTIES

• Acid pKa: 0.71764356
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.3924065
• LogD (pH = 7.4): -4.4111934
• Log P: -1.26274
• Molar Refractivity: 56.8086 cm^3
• Polarizability: 14.099697 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: "slightly soluble in alcohol; insoluble in ether"; about 50 g/100 mL in water