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

• ChemBase ID: 186076
• Molecular Formular: C12H22ClNO7
• Molecular Mass: 327.75858
• Monoisotopic Mass: 327.10847973
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCOCCCl)CO)O)O)NC(=O)C
• Canonical SMILES: ClCCOCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C12H22ClNO7/c1-7(16)14-9-11(18)10(17)8(6-15)21-12(9)20-5-4-19-3-2-13/h8-12,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9-,10-,11-,12-/m1/s1
• InChIKey: WFEKKWDRJPGTBV-LZQZFOIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241986
• PubChem CID: 11873211

CALCULATED PROPERTIES

• Acid pKa: 11.852497
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.959934
• LogD (pH = 7.4): -1.9599473
• Log P: -1.9599335
• Molar Refractivity: 72.1627 cm^3
• Polarizability: 29.39221 Å^3
• Polar Surface Area: 117.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds