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

• ChemBase ID: 194647
• Molecular Formular: C14H17Cl2NO6
• Molecular Mass: 366.19388
• Monoisotopic Mass: 365.04329263
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c(cc(cc1)Cl)Cl)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C14H17Cl2NO6/c1-6(19)17-11-13(21)12(20)10(5-18)23-14(11)22-9-3-2-7(15)4-8(9)16/h2-4,10-14,18,20-21H,5H2,1H3,(H,17,19)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: UHQRLFPKGHQKEN-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250557
• PubChem CID: 5293136

CALCULATED PROPERTIES

• Acid pKa: 10.90491
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.3216648
• LogD (pH = 7.4): 0.3215461
• Log P: 0.32166657
• Molar Refractivity: 80.8942 cm^3
• Polarizability: 32.80096 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