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

• ChemBase ID: 812246
• Molecular Formular: C14H20FNO8
• Molecular Mass: 349.3089032
• Monoisotopic Mass: 349.11729483
• SMILES: O(C[C@H]1OC(OC(=O)C)[C@@H]([C@@H](OC(=O)C)[C@@H]1F)NC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@@H]1F)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C14H20FNO8/c1-6(17)16-12-13(22-8(3)19)11(15)10(5-21-7(2)18)24-14(12)23-9(4)20/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11-,12-,13+,14?/m1/s1
• InChIKey: AUCRVLBGFFSCPW-LSGALXMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-4,6-bis(acetyloxy)-5-acetamido-3-fluorooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R)-4,6-bis(acetyloxy)-5-acetamido-3-fluorooxan-2-yl]methyl acetate
• Synonyms: 2-ACETAMIDO-4-FLUORO-1,3,6-TRI-O-ACETYL-2,4-DIDEOXY-D-GLUCOPYRANOSE

Database IDs

• CAS Number: 116049-57-1

CALCULATED PROPERTIES

• Acid pKa: 11.776765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0061066
• LogD (pH = 7.4): -1.0061226
• Log P: -1.0061064
• Molar Refractivity: 72.7871 cm^3
• Polarizability: 30.120184 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%