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

• ChemBase ID: 194014
• Molecular Formular: C16H21NO8
• Molecular Mass: 355.33984
• Monoisotopic Mass: 355.12671664
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c(cc(C=O)cc1)OC)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C16H21NO8/c1-8(20)17-13-15(22)14(21)12(7-19)25-16(13)24-10-4-3-9(6-18)5-11(10)23-2/h3-6,12-16,19,21-22H,7H2,1-2H3,(H,17,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: DHSJSCKOXMSVNH-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249924
• PubChem CID: 5293132

CALCULATED PROPERTIES

• Acid pKa: 11.914717
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.3315921
• LogD (pH = 7.4): -1.3316036
• Log P: -1.3315917
• Molar Refractivity: 84.3318 cm^3
• Polarizability: 33.384644 Å^3
• Polar Surface Area: 134.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds