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

• ChemBase ID: 194500
• Molecular Formular: C21H25NO10
• Molecular Mass: 451.4239
• Monoisotopic Mass: 451.14784601
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1ccc(C=O)cc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: O=Cc1ccc(cc1)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/C21H25NO10/c1-11(24)22-18-20(30-14(4)27)19(29-13(3)26)17(10-28-12(2)25)32-21(18)31-16-7-5-15(9-23)6-8-16/h5-9,17-21H,10H2,1-4H3,(H,22,24)/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: FVQYHIYFHAVCLA-PFAUGDHASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250410
• PubChem CID: 6958849

CALCULATED PROPERTIES

• Acid pKa: 12.032818
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.14945544
• LogD (pH = 7.4): 0.14944682
• Log P: 0.14945579
• Molar Refractivity: 105.3231 cm^3
• Polarizability: 42.396854 Å^3
• Polar Surface Area: 143.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds