rel-(3R,4S)-oxolane-3,4-dicarboxylic acid

• ChemBase ID: 797750
• Molecular Formular: C6H8O5
• Molecular Mass: 160.12472
• Monoisotopic Mass: 160.03717336
• SMILES: O1C[C@H]([C@H](C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1COC[C@@H]1C(=O)O
• InChI: InChI=1S/C6H8O5/c7-5(8)3-1-11-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+
• InChIKey: QUHAOMPZQHGTKN-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4S)-oxolane-3,4-dicarboxylic acid
• IUPAC Traditional name: rel-(3R,4S)-oxolane-3,4-dicarboxylic acid
• Synonyms: cis-Tetrahydro-furan-3,4-dicarboxylic acid

Database IDs

• CAS Number: 149429-49-2

CALCULATED PROPERTIES

• Acid pKa: 3.4117646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.098978
• LogD (pH = 7.4): -6.0314054
• Log P: -0.7123492
• Molar Refractivity: 32.7253 cm^3
• Polarizability: 13.068208 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%