(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305288
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCC)O)O)O)CO
• Canonical SMILES: CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
• InChIKey: WYUFTYLVLQZQNH-JAJWTYFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Ethyl β-D-glucopyranoside; Ethyl glucoside

Database IDs

• CAS Number: 3198-49-0

CALCULATED PROPERTIES

• Acid pKa: 12.211001
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9326048
• LogD (pH = 7.4): -1.9326115
• Log P: -1.9326048
• Molar Refractivity: 45.4232 cm^3
• Polarizability: 18.82064 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil