(2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

• ChemBase ID: 305381
• Molecular Formular: C8H14O6
• Molecular Mass: 206.19316
• Monoisotopic Mass: 206.07903817
• SMILES: [C@H]1([C@H](C(=O)[C@H]([C@@H](O1)OCC)O)O)CO
• Canonical SMILES: CCO[C@@H]1O[C@H](CO)[C@H](C(=O)[C@H]1O)O
• InChI: InChI=1S/C8H14O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-5,7-10,12H,2-3H2,1H3/t4-,5-,7-,8-/m1/s1
• InChIKey: SRQUBKZEXFGSOP-SJNFNFGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
• IUPAC Traditional name: (2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
• Synonyms: Ethyl β-D-ribo-hex-3-ulopyranoside

Database IDs

• CAS Number: 104953-08-4

CALCULATED PROPERTIES

• Acid pKa: 11.127249
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3174297
• LogD (pH = 7.4): -1.3175099
• Log P: -1.3174286
• Molar Refractivity: 44.6565 cm^3
• Polarizability: 18.291462 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder