N-[(2R,3R,4R,5S,6R)-2-butoxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-3-yl]acetamide

• ChemBase ID: 186041
• Molecular Formular: C14H27NO6
• Molecular Mass: 305.36728
• Monoisotopic Mass: 305.18383759
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCCC)CO)OC)OC)NC(=O)C
• Canonical SMILES: CCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)OC)OC
• InChI: InChI=1S/C14H27NO6/c1-5-6-7-20-14-11(15-9(2)17)13(19-4)12(18-3)10(8-16)21-14/h10-14,16H,5-8H2,1-4H3,(H,15,17)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: DJNMJQSJOBIZTO-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241951
• PubChem CID: 7077355

CALCULATED PROPERTIES

• Acid pKa: 12.714717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.032703865
• LogD (pH = 7.4): 0.032702245
• Log P: 0.032704115
• Molar Refractivity: 75.1519 cm^3
• Polarizability: 30.494204 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds