(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 305086
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: [C@@H]1([C@@H]([C@@](O[C@@H]1CO)(OCC)CO)O)O
• Canonical SMILES: CCO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
• InChIKey: KQQFKZUGBOQKLW-OOJXKGFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• Synonyms: Ethyl β-D-fructofuranoside

Database IDs

• CAS Number: 1820-84-4

CALCULATED PROPERTIES

• Acid pKa: 12.090261
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.758065
• LogD (pH = 7.4): -1.7580737
• Log P: -1.7580649
• Molar Refractivity: 45.8606 cm^3
• Polarizability: 18.82064 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil