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

• ChemBase ID: 194062
• Molecular Formular: C18H27NO6
• Molecular Mass: 353.41008
• Monoisotopic Mass: 353.18383759
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1ccc(cc1)C(CC)C)NC(=O)C
• Canonical SMILES: CCC(c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C
• InChI: InChI=1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10?,14-,15-,16-,17-,18-/m1/s1
• InChIKey: NZLBBWKRFWAHOK-NTCFCCFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249972
• PubChem CID: 16398230

CALCULATED PROPERTIES

• Acid pKa: 12.304659
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.8031547
• LogD (pH = 7.4): 0.80315006
• Log P: 0.803155
• Molar Refractivity: 90.0764 cm^3
• Polarizability: 36.11792 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds