1,4-dimethyl (2R,3R)-2,3-dihydroxybutanedioate

• ChemBase ID: 119009
• Molecular Formular: C6H10O6
• Molecular Mass: 178.14
• Monoisotopic Mass: 178.04773804
• SMILES: [C@@H]([C@H](C(=O)OC)O)(C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]([C@H](C(=O)OC)O)O
• InChI: InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3
• InChIKey: PVRATXCXJDHJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2R,3R)-2,3-dihydroxybutanedioate
• IUPAC Traditional name: 1,4-dimethyl (2R,3R)-2,3-dihydroxybutanedioate
• Synonyms: (2R,3R)-dimethyl 2,3-dihydroxysuccinate

Database IDs

• PubChem SID: 162107509
• PubChem CID: 11851

CALCULATED PROPERTIES

• Acid pKa: 11.18821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5370127
• LogD (pH = 7.4): -1.5370824
• Log P: -1.5370117
• Molar Refractivity: 35.7516 cm^3
• Polarizability: 14.854973 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds