(2R,5S)-oxolane-2,5-dicarboxylic acid

• ChemBase ID: 178346
• Molecular Formular: C6H8O5
• Molecular Mass: 160.12472
• Monoisotopic Mass: 160.03717336
• SMILES: [C@@H]1(CC[C@H](O1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](O1)C(=O)O
• InChI: InChI=1S/C6H8O5/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+
• InChIKey: CWZQRDJXBMLSTF-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-oxolane-2,5-dicarboxylic acid
• IUPAC Traditional name: (2R,5S)-oxolane-2,5-dicarboxylic acid
• Synonyms: 2,5-Biscarboxytetrahydrofuran; Tetrahydrofuran-2,5-dicarboxylic Acid

Database IDs

• CAS Number: 2240-81-5
• PubChem SID: 164234256
• PubChem CID: 12667635

CALCULATED PROPERTIES

• Acid pKa: 3.0482492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.21178
• LogD (pH = 7.4): -6.851064
• Log P: -0.08977391
• Molar Refractivity: 32.2133 cm^3
• Polarizability: 13.068208 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Tan Solid
• Melting Point: 195-200°C

Safety Information

• Storage Condition: Refrigerator