N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)oxan-3-yl]acetamide

• ChemBase ID: 224648
• Molecular Formular: C16H20N2O7
• Molecular Mass: 352.3392
• Monoisotopic Mass: 352.12705099
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=O)oc2c1cc(cc2)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C16H20N2O7/c1-7-3-4-10-9(5-7)18(16(23)25-10)15-12(17-8(2)20)14(22)13(21)11(6-19)24-15/h3-5,11-15,19,21-22H,6H2,1-2H3,(H,17,20)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: YZGVFYNTQKWRCO-KJWHEZOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280558
• PubChem CID: 52905174

CALCULATED PROPERTIES

• Acid pKa: 12.233106
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.99288356
• LogD (pH = 7.4): -0.99288905
• Log P: -0.99288327
• Molar Refractivity: 83.1847 cm^3
• Polarizability: 33.034286 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds