(2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid

• ChemBase ID: 178082
• Molecular Formular: C7H12O6
• Molecular Mass: 192.16658
• Monoisotopic Mass: 192.0633881
• SMILES: C(OC(=O)[C@@H]([C@@H](O)C(=O)O)O)(C)C
• Canonical SMILES: O[C@H]([C@H](C(=O)O)O)C(=O)OC(C)C
• InChI: InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1
• InChIKey: SSZYZSRPAKZEIB-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid
• IUPAC Traditional name: (2R,3R)-2,3-dihydroxy-4-isopropoxy-4-oxobutanoic acid
• Synonyms: L-Tartaric Acid Isopropyl Ester; Tartaric Acid Isopropyl Ester

Database IDs

• CAS Number: 116601-09-3
• PubChem SID: 164233992
• PubChem CID: 15151925

CALCULATED PROPERTIES

• Acid pKa: 3.492912
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9080112
• LogD (pH = 7.4): -4.2870326
• Log P: -0.90952283
• Molar Refractivity: 40.1499 cm^3
• Polarizability: 16.425772 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T007650

Mycophenolate Mofetil (M831450) impurity.