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

• ChemBase ID: 194354
• Molecular Formular: C21H27NO9
• Molecular Mass: 437.44038
• Monoisotopic Mass: 437.16858145
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(C)cccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C21H27NO9/c1-11-8-6-7-9-16(11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: KJHQVFWBNCVROC-PFAUGDHASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250264
• PubChem CID: 16398303

CALCULATED PROPERTIES

• Acid pKa: 12.290235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.95037454
• LogD (pH = 7.4): 0.9503699
• Log P: 0.95037484
• Molar Refractivity: 103.7803 cm^3
• Polarizability: 42.200726 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