(4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol

• ChemBase ID: 236788
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: O1[C@H]([C@@H](CC1O)O)CO
• Canonical SMILES: OC[C@@H]1OC(C[C@H]1O)O
• InChI: InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m1/s1
• InChIKey: PDWIQYODPROSQH-OVEKKEMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol
• IUPAC Traditional name: (4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol
• Synonyms: (4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol

Database IDs

• MDL Number: MFCD00132941
• PubChem SID: 164292698
• PubChem CID: 9855484

CALCULATED PROPERTIES

• Acid pKa: 12.360978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4015663
• LogD (pH = 7.4): -1.4015709
• Log P: -1.4015663
• Molar Refractivity: 28.4502 cm^3
• Polarizability: 11.923472 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 72°C
• Hydrophobicity(logP): -1.646

Product Information

• Purity: 95%