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

• ChemBase ID: 175632
• Molecular Formular: C16H31NO6
• Molecular Mass: 333.42044
• Monoisotopic Mass: 333.21513772
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OCCCCCCCC)NC(=O)C)O)O
• Canonical SMILES: CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=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-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide
• Synonyms: Octyl 2-(Acetylamino)-2-deoxy-β-D-glucopyranoside

Database IDs

• CAS Number: 147126-58-7
• PubChem SID: 164231542
• PubChem CID: 18805107

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

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 183-185°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O268050

A nonionic detergent for the solubilization of membrane bound protein.