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

• ChemBase ID: 193890
• Molecular Formular: C22H29NO9
• Molecular Mass: 451.46696
• Monoisotopic Mass: 451.18423151
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(ccc(c1)C)C)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)ccc2C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C22H29NO9/c1-11-7-8-12(2)17(9-11)31-22-19(23-13(3)24)21(30-16(6)27)20(29-15(5)26)18(32-22)10-28-14(4)25/h7-9,18-22H,10H2,1-6H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
• InChIKey: HLGSHDLKGYMREZ-ZGJYDULXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249800
• PubChem CID: 9538844

CALCULATED PROPERTIES

• Acid pKa: 12.350175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4637959
• LogD (pH = 7.4): 1.4637918
• Log P: 1.4637963
• Molar Refractivity: 108.8215 cm^3
• Polarizability: 43.952175 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