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

• ChemBase ID: 3263
• Molecular Formular: C6H8O8--
• Molecular Mass: 208.12292
• Monoisotopic Mass: 208.02191722
• SMILES: O[C@H]([C@@H](O)[C@@H](O)C(=O)[O-])[C@@H](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)/p-2/t1-,2-,3-,4-/m1/s1
• InChIKey: DSLZVSRJTYRBFB-ZNIBRBMXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
• IUPAC Traditional name: glucarate
• Synonyms: Glucarate

Database IDs

• CAS Number: 87-73-0
• PubChem SID: 160966705; 46506906
• PubChem CID: 11988288

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.64
• LOG S: 0.14
• Solubility (Water): 3.34e+02 g/l

DETAILS

DrugBank - DB03603

Drug information: experimental