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

• ChemBase ID: 194134
• Molecular Formular: C15H19NO7
• Molecular Mass: 325.31386
• Monoisotopic Mass: 325.11615195
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1ccc(C=O)cc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C15H19NO7/c1-8(19)16-12-14(21)13(20)11(7-18)23-15(12)22-10-4-2-9(6-17)3-5-10/h2-6,11-15,18,20-21H,7H2,1H3,(H,16,19)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: MWTICEOAAHFYLT-KJWHEZOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250044
• PubChem CID: 5293133

CALCULATED PROPERTIES

• Acid pKa: 11.999799
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.1739208
• LogD (pH = 7.4): -1.1739303
• Log P: -1.1739204
• Molar Refractivity: 77.8686 cm^3
• Polarizability: 30.825924 Å^3
• Polar Surface Area: 125.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds