N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(naphthalen-1-yloxy)oxan-3-yl]acetamide

• ChemBase ID: 224266
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2c(ccc1)cccc2)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: QJRYPNZYBXWKEV-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(naphthalen-1-yloxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(naphthalen-1-yloxy)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164280176
• PubChem CID: 112106

CALCULATED PROPERTIES

• Acid pKa: 12.376549
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.10305368
• LogD (pH = 7.4): 0.10304974
• Log P: 0.103053965
• Molar Refractivity: 87.7348 cm^3
• Polarizability: 36.28765 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