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

• ChemBase ID: 194487
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc(ccc1)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc(c2)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C15H21NO6/c1-8-4-3-5-10(6-8)21-15-12(16-9(2)18)14(20)13(19)11(7-17)22-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: JFICXQDPVXZJIH-KJWHEZOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250397
• PubChem CID: 7082975

CALCULATED PROPERTIES

• Acid pKa: 12.294972
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3730017
• LogD (pH = 7.4): -0.37300646
• Log P: -0.3730014
• Molar Refractivity: 76.3258 cm^3
• Polarizability: 30.633507 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