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

• ChemBase ID: 224508
• Molecular Formular: C15H18N2O7
• Molecular Mass: 338.31262
• Monoisotopic Mass: 338.11140093
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=O)oc2c1cccc2
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H18N2O7/c1-7(19)16-11-13(21)12(20)10(6-18)23-14(11)17-8-4-2-3-5-9(8)24-15(17)22/h2-5,10-14,18,20-21H,6H2,1H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: QGEMCCHZKBTJJI-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280418
• PubChem CID: 52905014

CALCULATED PROPERTIES

• Acid pKa: 12.162697
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.506305
• LogD (pH = 7.4): -1.5063114
• Log P: -1.5063046
• Molar Refractivity: 78.1435 cm^3
• Polarizability: 31.287952 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