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

• ChemBase ID: 109653
• Molecular Formular: C12H14CaO12
• Molecular Mass: 390.31036
• Monoisotopic Mass: 390.01111687
• SMILES: [Ca+2].OC[C@H](O)C1OC(=O)C(=C1[O-])O.OC[C@H](O)C1OC(=O)C(=C1[O-])O
• Canonical SMILES: OC[C@@H](C1OC(=O)C(=C1[O-])O)O.OC[C@@H](C1OC(=O)C(=C1[O-])O)O.[Ca+2]
• InChI: InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1
• InChIKey: BLORRZQTHNGFTI-DDZDWLNUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate)
• IUPAC Traditional name: calcium(2+) bis(2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate)
• Synonyms: CALCIUM L-ASCORBATE

Database IDs

• CAS Number: 5743-27-1
• EC Number: 227-261-5
• PubChem SID: 162095196
• PubChem CID: 54678500

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 47.5824 cm^3
• Polarizability: 14.099697 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212057

MP Biomedicals Rare Chemical collection