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

• ChemBase ID: 194355
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc(c(cc1)C)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C16H23NO6/c1-8-4-5-11(6-9(8)2)22-16-13(17-10(3)19)15(21)14(20)12(7-18)23-16/h4-6,12-16,18,20-21H,7H2,1-3H3,(H,17,19)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: GYWQOXBLTPBTIU-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250265
• PubChem CID: 5293134

CALCULATED PROPERTIES

• Acid pKa: 12.35142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.1404197
• LogD (pH = 7.4): 0.14041552
• Log P: 0.14041999
• Molar Refractivity: 81.367 cm^3
• Polarizability: 32.38679 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