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

• ChemBase ID: 184564
• Molecular Formular: C12H23NO6
• Molecular Mass: 277.31412
• Monoisotopic Mass: 277.15253746
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCC(C)C)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OCC(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C12H23NO6/c1-6(2)5-18-12-9(13-7(3)15)11(17)10(16)8(4-14)19-12/h6,8-12,14,16-17H,4-5H2,1-3H3,(H,13,15)/t8-,9-,10-,11-,12-/m1/s1
• InChIKey: VDQAQYRNQLHKTP-LZQZFOIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240474
• PubChem CID: 7076567

CALCULATED PROPERTIES

• Acid pKa: 12.428353
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.333145
• LogD (pH = 7.4): -1.3331485
• Log P: -1.3331448
• Molar Refractivity: 65.5201 cm^3
• Polarizability: 26.7126 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds