[(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C15H17Cl6FN2O8 — CID 102418228

About [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 102418228) has the molecular formula C15H17Cl6FN2O8 and a molecular weight of 585.02 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
• PubChem CID: 102418228
• Molecular Formula: C15H17Cl6FN2O8
• Molecular Weight: 585.02 g/mol
• Exact Mass: 581.91
• IUPAC Name: [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](F)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C15H17Cl6FN2O8/c1-5(25)28-3-7-8(22)10(30-6(2)26)9(24-13(27)29-4-14(16,17)18)11(31-7)32-12(23)15(19,20)21/h7-11,23H,3-4H2,1-2H3,(H,24,27)/b23-12+/t7-,8-,9-,10+,11+/m1/s1
• InChIKey: YBPOSWAYQVALGW-UBIARELXSA-N
• XLogP: 3.37
• TPSA: 133.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 102418228) is [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](F)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The InChIKey is YBPOSWAYQVALGW-UBIARELXSA-N. The full InChI is InChI=1S/C15H17Cl6FN2O8/c1-5(25)28-3-7-8(22)10(30-6(2)26)9(24-13(27)29-4-14(16,17)18)11(31-7)32-12(23)15(19,20)21/h7-11,23H,3-4H2,1-2H3,(H,24,27)/b23-12+/t7-,8-,9-,10+,11+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 585.02 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4-acetyloxy-3-fluoro-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102418228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).