[(2R,3S,4R,6S)-3,4-bis(acetyloxy)-6-(2,4-dichlorophenoxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 194311
• Molecular Formular: C20H23Cl2NO9
• Molecular Mass: 492.30392
• Monoisotopic Mass: 491.07498668
• SMILES: C1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc(cc1)Cl)Cl)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2Cl)Cl)C([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C20H23Cl2NO9/c1-9(24)23-17-19(30-12(4)27)18(29-11(3)26)16(8-28-10(2)25)32-20(17)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3,(H,23,24)/t16-,17?,18-,19-,20-/m1/s1
• InChIKey: XPAAADFOPLSXHD-HRCBOCMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,6S)-3,4-bis(acetyloxy)-6-(2,4-dichlorophenoxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,6S)-3,4-bis(acetyloxy)-6-(2,4-dichlorophenoxy)-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164250221
• PubChem CID: 16398291

CALCULATED PROPERTIES

• Acid pKa: 11.055562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6450415
• LogD (pH = 7.4): 1.6449578
• Log P: 1.6450428
• Molar Refractivity: 108.3487 cm^3
• Polarizability: 44.372395 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds