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

• ChemBase ID: 194507
• Molecular Formular: C14H18INO6
• Molecular Mass: 423.20029
• Monoisotopic Mass: 423.0178853
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1ccc(I)cc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)I)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C14H18INO6/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: KGPUPMSGODKWLN-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250417
• PubChem CID: 15699423

CALCULATED PROPERTIES

• Acid pKa: 11.5066805
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.04252108
• LogD (pH = 7.4): 0.04249143
• Log P: 0.042521685
• Molar Refractivity: 84.6471 cm^3
• Polarizability: 34.202755 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