(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

• ChemBase ID: 171506
• Molecular Formular: C6H10O8
• Molecular Mass: 210.1388
• Monoisotopic Mass: 210.03756728
• SMILES: [C@H](O)([C@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O
• Canonical SMILES: O[C@@H]([C@@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O
• InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)
• InChIKey: DSLZVSRJTYRBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
• IUPAC Traditional name: L-idaric acid
• Synonyms: L-Idaric Acid

Database IDs

• CAS Number: 80876-58-0
• PubChem SID: 164227416
• PubChem CID: 6857455

CALCULATED PROPERTIES

• Acid pKa: 2.8286042
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -7.6667438
• LogD (pH = 7.4): -9.969251
• Log P: -3.0894697
• Molar Refractivity: 38.1384 cm^3
• Polarizability: 15.89008 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 125-130°C