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

• ChemBase ID: 305085
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: [C@@H]1([C@@H]([C@@](O[C@@H]1CO)(OC)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC)CO
• InChI: InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
• InChIKey: JPHVNZOOBXUCDJ-MVIOUDGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13403-14-0

CALCULATED PROPERTIES

• Acid pKa: 12.0906725
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.114873
• LogD (pH = 7.4): -2.1148818
• Log P: -2.114873
• Molar Refractivity: 41.112 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil