(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 286912
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: O[C@H]1[C@H](OC/C=C/c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: KHPCPRHQVVSZAH-GUNCLKARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol
• Synonyms: trans-Cinnamyl ?-D-glucopyranoside

Database IDs

• CAS Number: 85026-55-7
• MDL Number: MFCD00132205
• PubChem SID: 180672443
• PubChem CID: 5280656

CALCULATED PROPERTIES

• Acid pKa: 12.210524
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.044975992
• LogD (pH = 7.4): 0.044969365
• Log P: 0.044976078
• Molar Refractivity: 75.6058 cm^3
• Polarizability: 29.925325 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%