calcium bis(2,3,4,5-tetrahydroxypentanoate)

• ChemBase ID: 108883
• Molecular Formular: C10H18CaO12
• Molecular Mass: 370.32072
• Monoisotopic Mass: 370.042417
• SMILES: [Ca+2].OCC(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(=O)[O-])O)O)O.OCC(C(C(C(=O)[O-])O)O)O.[Ca+2]
• InChI: InChI=1S/2C5H10O6.Ca/c2*6-1-2(7)3(8)4(9)5(10)11;/h2*2-4,6-9H,1H2,(H,10,11);/q;;+2/p-2
• InChIKey: XAHGBSMZOUCKFJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,3,4,5-tetrahydroxypentanoate)
• IUPAC Traditional name: calcium(2+) bis(2,3,4,5-tetrahydroxypentanoate)
• Synonyms: CALCIUM L-ARABONATE

Database IDs

• PubChem SID: 162105753
• PubChem CID: 2733332

CALCULATED PROPERTIES

• Acid pKa: 3.3931398
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.873542
• LogD (pH = 7.4): -6.1840506
• Log P: -2.7794094
• Molar Refractivity: 43.1456 cm^3
• Polarizability: 13.187499 Å^3
• Polar Surface Area: 121.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true