[(3,4,5,6-tetrahydroxy-2-oxohexanoyl)oxy]calcio 3,4,5,6-tetrahydroxy-2-oxohexanoate

• ChemBase ID: 102151
• Molecular Formular: C12H18CaO14
• Molecular Mass: 426.34092
• Monoisotopic Mass: 426.03224624
• 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(=O)C(=O)O[Ca]OC(=O)C(=O)C(C(C(CO)O)O)O)O)O)O
• InChI: InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-4,7-10H,1H2,(H,12,13);/q;;+2/p-2
• InChIKey: NNLOHLDVJGPUFR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4,5,6-tetrahydroxy-2-oxohexanoyl)oxy]calcio 3,4,5,6-tetrahydroxy-2-oxohexanoate
• IUPAC Traditional name: [(3,4,5,6-tetrahydroxy-2-oxohexanoyl)oxy]calcio 3,4,5,6-tetrahydroxy-2-oxohexanoate
• Synonyms: D-Arabino-2-hexulopyranosonic acid hemicalcium salt; 2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT

Database IDs

• CAS Number: 3470-37-9
• PubChem SID: 162088046
• PubChem CID: 4549735

CALCULATED PROPERTIES

• Acid pKa: 8.474023
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -3.7630606
• LogD (pH = 7.4): -3.7984426
• Log P: -3.7626
• Molar Refractivity: 73.4538 cm^3
• Polarizability: 33.097187 Å^3
• Polar Surface Area: 248.58 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02100365

Hemicalcium Salt