calcium bis(2,3,4,5,6-pentahydroxyhexanoate) pentahydrate

• ChemBase ID: 109388
• Molecular Formular: C12H32CaO19
• Molecular Mass: 520.44908
• Monoisotopic Mass: 520.11636978
• SMILES: O.O.O.O.O.[Ca+2].OCC(O)C(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(=O)[O-])O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)O)O.O.O.O.O.O.[Ca+2]
• InChI: InChI=1S/2C6H12O7.Ca.5H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;/h2*2-5,7-11H,1H2,(H,12,13);;5*1H2/q;;+2;;;;;/p-2
• InChIKey: GBYWVMUWGXQZBD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,3,4,5,6-pentahydroxyhexanoate) pentahydrate
• IUPAC Traditional name: calcium(2+) bis(2,3,4,5,6-pentahydroxyhexanoate) pentahydrate
• Synonyms: CALCIUM GALACTONATE

Database IDs

• CAS Number: 6622-52-2
• PubChem SID: 162094815
• PubChem CID: 44135420

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210852

MP Biomedicals Rare Chemical collection