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

• ChemBase ID: 194353
• Molecular Formular: C15H21NO7
• Molecular Mass: 327.32974
• Monoisotopic Mass: 327.13180202
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc(OC)ccc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-4-9(6-10)21-2/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: QBEQPOXXRDGNSS-KJWHEZOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250263
• PubChem CID: 11874701

CALCULATED PROPERTIES

• Acid pKa: 12.104641
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0440943
• LogD (pH = 7.4): -1.0441018
• Log P: -1.0440941
• Molar Refractivity: 77.7478 cm^3
• Polarizability: 31.434654 Å^3
• Polar Surface Area: 117.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds