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

• ChemBase ID: 188716
• Molecular Formular: C22H27NO11
• Molecular Mass: 481.44988
• Monoisotopic Mass: 481.15841069
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc(C=O)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)OC)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/C22H27NO11/c1-11(25)23-19-21(32-14(4)28)20(31-13(3)27)18(10-30-12(2)26)34-22(19)33-16-7-6-15(9-24)8-17(16)29-5/h6-9,18-22H,10H2,1-5H3,(H,23,25)/t18-,19-,20-,21-,22-/m1/s1
• InChIKey: DWDIISAYNDWVDF-ZGJYDULXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244626
• PubChem CID: 16397169

CALCULATED PROPERTIES

• Acid pKa: 11.962947
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.008215841
• LogD (pH = 7.4): -0.008226011
• Log P: -0.008215482
• Molar Refractivity: 111.7863 cm^3
• Polarizability: 44.95624 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds