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

• ChemBase ID: 189121
• Molecular Formular: C16H31NO6
• Molecular Mass: 333.42044
• Monoisotopic Mass: 333.21513772
• SMILES: C1(C([C@@H](C(O[C@H]1OCCCCCCCC)CO)O)O)NC(=O)C
• Canonical SMILES: CCCCCCCCO[C@@H]1OC(CO)[C@H](C(C1NC(=O)C)O)O
• InChI: InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12?,13?,14-,15?,16-/m1/s1
• InChIKey: JXLKQDFJNOXCNT-AQAAYDJNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245031
• PubChem CID: 16397255

CALCULATED PROPERTIES

• Acid pKa: 12.434326
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5247255
• LogD (pH = 7.4): 0.52472204
• Log P: 0.5247258
• Molar Refractivity: 84.0535 cm^3
• Polarizability: 34.01051 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds