calcium (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate

• ChemBase ID: 104603
• Molecular Formular: C6H8CaO8
• Molecular Mass: 248.20092
• Monoisotopic Mass: 247.9845082
• SMILES: O[C@@H]([C@H](O)[C@@H](O)C(=O)[O-])[C@@H](C(=O)[O-])O.[Ca+2]
• Canonical SMILES: O[C@H]([C@H](C(=O)[O-])O)[C@@H]([C@@H](C(=O)[O-])O)O.[Ca+2]
• InChI: InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1
• InChIKey: UGZVNIRNPPEDHM-SBBOJQDXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate
• IUPAC Traditional name: calcium(2+) mucin; calcium D-glucarate
• Synonyms: CALCIUM D-SACCHARATE; Glucaric Acid; Glucosaccharic acid; D-SACCHARIC ACID CALCIUM SALT

Database IDs

• CAS Number: 7632-49-7; 5793-88-4
• EC Number: 227-334-1
• PubChem SID: 162091800
• PubChem CID: 154911

CALCULATED PROPERTIES

• Acid pKa: 2.8286042
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.6667438
• LogD (pH = 7.4): -9.969251
• Log P: -3.0894697
• Molar Refractivity: 59.8126 cm^3
• Polarizability: 15.649968 Å^3
• Polar Surface Area: 161.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05210690

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156567

Calcium Salt