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

• ChemBase ID: 186272
• Molecular Formular: C13H25NO6
• Molecular Mass: 291.3407
• Monoisotopic Mass: 291.16818753
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCC(C)C)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OCCC(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C13H25NO6/c1-7(2)4-5-19-13-10(14-8(3)16)12(18)11(17)9(6-15)20-13/h7,9-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t9-,10-,11-,12-,13-/m1/s1
• InChIKey: WCEWVPGGILKORR-SYLRKERUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242182
• PubChem CID: 7077456

CALCULATED PROPERTIES

• Acid pKa: 12.467108
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9665301
• LogD (pH = 7.4): -0.96653324
• Log P: -0.9665298
• Molar Refractivity: 70.1981 cm^3
• Polarizability: 28.53365 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds