N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide

• ChemBase ID: 181310
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCc1ccccc1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C16H23NO6/c1-10(19)17-13-15(21)14(20)12(9-18)23-16(13)22-8-7-11-5-3-2-4-6-11/h2-6,12-16,18,20-21H,7-9H2,1H3,(H,17,19)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: AWQUKGSFRUAVQO-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164237220
• PubChem CID: 11872077

CALCULATED PROPERTIES

• Acid pKa: 12.433449
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5643139
• LogD (pH = 7.4): -0.5643173
• Log P: -0.5643136
• Molar Refractivity: 81.1435 cm^3
• Polarizability: 32.476048 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds