(2R,3R,4R)-2-ethoxy-4-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 306247
• Molecular Formular: C7H14O5
• Molecular Mass: 178.18306
• Monoisotopic Mass: 178.08412355
• SMILES: [C@]1([C@H]([C@@H](OC1)OCC)O)(O)CO
• Canonical SMILES: CCO[C@@H]1OC[C@]([C@H]1O)(O)CO
• InChI: InChI=1S/C7H14O5/c1-2-11-6-5(9)7(10,3-8)4-12-6/h5-6,8-10H,2-4H2,1H3/t5-,6+,7+/m0/s1
• InChIKey: UOTMTRGMDABHDQ-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-2-ethoxy-4-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4R)-2-ethoxy-4-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: Ethyl β-D-apiofuranoside

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 11.866887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4382683
• LogD (pH = 7.4): -1.438283
• Log P: -1.4382682
• Molar Refractivity: 39.6801 cm^3
• Polarizability: 16.30861 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil