[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 194301
• Molecular Formular: C21H27NO10
• Molecular Mass: 453.43978
• Monoisotopic Mass: 453.16349607
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc(OC)ccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: COc1cccc(c1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: HUSXGRGTGWRJQT-PFAUGDHASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250211
• PubChem CID: 16398287

CALCULATED PROPERTIES

• Acid pKa: 12.119859
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.27928185
• LogD (pH = 7.4): 0.27927482
• Log P: 0.27928218
• Molar Refractivity: 105.2023 cm^3
• Polarizability: 43.004696 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds