calcium bis(2,3,4,5,6,7-hexahydroxyheptanoate)

• ChemBase ID: 111677
• Molecular Formular: C14H26CaO16
• Molecular Mass: 490.42464
• Monoisotopic Mass: 490.08467573
• SMILES: [Ca+2].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]
• InChI: InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2
• InChIKey: FATUQANACHZLRT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,3,4,5,6,7-hexahydroxyheptanoate)
• IUPAC Traditional name: calcium(2+) bis(2,3,4,5,6,7-hexahydroxyheptanoate)
• Synonyms: CALCIUM HEPTOATE

Database IDs

• CAS Number: 29039-00-7
• PubChem SID: 162096738
• PubChem CID: 109291

CALCULATED PROPERTIES

• Acid pKa: 3.384685
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.1422906
• LogD (pH = 7.4): -7.446819
• Log P: -4.040079
• Molar Refractivity: 55.0706 cm^3
• Polarizability: 18.217089 Å^3
• Polar Surface Area: 161.51 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220340

MP Biomedicals Rare Chemical collection