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

• ChemBase ID: 193877
• Molecular Formular: C12H23NO6
• Molecular Mass: 277.31412
• Monoisotopic Mass: 277.15253746
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC(C)(C)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC(C)(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C12H23NO6/c1-6(15)13-8-10(17)9(16)7(5-14)18-11(8)19-12(2,3)4/h7-11,14,16-17H,5H2,1-4H3,(H,13,15)/t7-,8-,9-,10-,11+/m1/s1
• InChIKey: PXQDIFJAITZUPX-ILAIQSSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249787
• PubChem CID: 5293138

CALCULATED PROPERTIES

• Acid pKa: 12.427971
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5234885
• LogD (pH = 7.4): -1.523492
• Log P: -1.5234883
• Molar Refractivity: 65.5815 cm^3
• Polarizability: 26.7126 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds