N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxan-3-yl]acetamide

• ChemBase ID: 224394
• Molecular Formular: C18H25NO7
• Molecular Mass: 367.3936
• Monoisotopic Mass: 367.16310215
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c(cc(/C=C/C)cc1)OC)NC(=O)C
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C18H25NO7/c1-4-5-11-6-7-12(13(8-11)24-3)25-18-15(19-10(2)21)17(23)16(22)14(9-20)26-18/h4-8,14-18,20,22-23H,9H2,1-3H3,(H,19,21)/b5-4+/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: UCNVJNROIFMPMC-LCPAHUMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164280304
• PubChem CID: 52904995

CALCULATED PROPERTIES

• Acid pKa: 12.105299
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.079242684
• LogD (pH = 7.4): 0.07923526
• Log P: 0.079243004
• Molar Refractivity: 93.1076 cm^3
• Polarizability: 36.73138 Å^3
• Polar Surface Area: 117.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds