(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol

• ChemBase ID: 89850
• Molecular Formular: C9H16O6
• Molecular Mass: 220.21974
• Monoisotopic Mass: 220.09468823
• SMILES: O1[C@@H](OCC=C)[C@@H](O)[C@H]([C@H]([C@H]1CO)O)O
• Canonical SMILES: C=CCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6+,7+,8+,9-/m1/s1
• InChIKey: XJNKZTHFPGIJNS-ZTKNNBQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
• Synonyms: Allyl alpha-D-galactopyranoside

Database IDs

• MDL Number: MFCD01320363
• PubChem SID: 162076705
• PubChem CID: 71299558

CALCULATED PROPERTIES

• Acid pKa: 12.210525
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5581629
• LogD (pH = 7.4): -1.5581696
• Log P: -1.5581629
• Molar Refractivity: 49.8373 cm^3
• Polarizability: 20.377367 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

DETAILS

Apollo Scientific Ltd - OR5475T

A synthetic intermediated for oligosaccharide synthesis.