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

• ChemBase ID: 194103
• Molecular Formular: C20H25NO9
• Molecular Mass: 423.4138
• Monoisotopic Mass: 423.15293139
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: RTIVQWVVADQPHA-LASHMREHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250013
• PubChem CID: 6618206

CALCULATED PROPERTIES

• Acid pKa: 12.219114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43695313
• LogD (pH = 7.4): 0.4369476
• Log P: 0.43695343
• Molar Refractivity: 98.7391 cm^3
• Polarizability: 40.44914 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