[(2,3,4,5,6-pentahydroxyhexanoyl)oxy]calcio 2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 102340
• Molecular Formular: C12H22CaO14
• Molecular Mass: 430.37268
• Monoisotopic Mass: 430.06354636
• SMILES: OCC(O)C(O)C(O)C(O)C(=O)O[Ca]OC(=O)C(O)C(O)C(O)C(O)CO
• Canonical SMILES: OCC(C(C(C(C(=O)O[Ca]OC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
• InChIKey: NEEHYRZPVYRGPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,5,6-pentahydroxyhexanoyl)oxy]calcio 2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: calcium gluconate
• Synonyms: Calcium D-gluconate; D-GLUCONIC ACID CALCIUM SALT

Database IDs

• CAS Number: 299-28-5
• EC Number: 206-075-8
• PubChem SID: 162088423
• PubChem CID: 5048408

CALCULATED PROPERTIES

• Acid pKa: 11.357732
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -7.4558005
• LogD (pH = 7.4): -7.4558477
• Log P: -7.4558
• Molar Refractivity: 74.6868 cm^3
• Polarizability: 34.133224 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EW2100000

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02101223

Calcium Salt
Purity: 98% min.
Crystalline