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

• ChemBase ID: 213121
• Molecular Formular: C17H23NO8
• Molecular Mass: 369.36642
• Monoisotopic Mass: 369.1423667
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c(cc(C(=O)C)cc1)OC)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C17H23NO8/c1-8(20)10-4-5-11(12(6-10)24-3)25-17-14(18-9(2)21)16(23)15(22)13(7-19)26-17/h4-6,13-17,19,22-23H,7H2,1-3H3,(H,18,21)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: WBZPZQHNUOYGIO-WRQOLXDDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269031
• PubChem CID: 8015820

CALCULATED PROPERTIES

• Acid pKa: 11.9708
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.4864469
• LogD (pH = 7.4): -1.486457
• Log P: -1.4864465
• Molar Refractivity: 88.1506 cm^3
• Polarizability: 35.204082 Å^3
• Polar Surface Area: 134.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds