(2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 162278
• Molecular Formular: C15H24O8
• Molecular Mass: 332.34626
• Monoisotopic Mass: 332.14711773
• SMILES: C(=O)([C@@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C15H24O8/c1-14(2,3)12(19)22-8(10(16)17)9(11(18)21-7)23-13(20)15(4,5)6/h8-9H,1-7H3,(H,16,17)/t8-,9-/m1/s1
• InChIKey: ZDUJFXRKOOZITB-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid
• Synonyms: [R-(R*,R*)]-2,3-Bis(2,2-dimethyl-1-oxopropoxy)-butanedioic Acid Monomethyl Ester; (2R,3R)-2,3-Bis(2,2-dimethyl-1-oxopropoxy)-butanedioic Acid 1-Methyl Ester

Database IDs

• CAS Number: 74817-72-4
• PubChem SID: 162256413
• PubChem CID: 71314065

CALCULATED PROPERTIES

• Acid pKa: 3.6893735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98934525
• LogD (pH = 7.4): -0.51130545
• Log P: 2.7984178
• Molar Refractivity: 76.6903 cm^3
• Polarizability: 31.375685 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid