[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

C21H18F3N3O8S — CID 11670967

About [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (PubChem CID 11670967) has the molecular formula C21H18F3N3O8S and a molecular weight of 529.45 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
• PubChem CID: 11670967
• Molecular Formula: C21H18F3N3O8S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.08
• IUPAC Name: [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
• SMILES: [N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O8S/c22-21(23,24)36(29,30)35-17-15(26-27-25)20(34-18(28)12-7-3-1-4-8-12)32-14-11-31-19(33-16(14)17)13-9-5-2-6-10-13/h1-10,14-17,19-20H,11H2/t14-,15-,16-,17-,19-,20+/m1/s1
• InChIKey: XKHPLHVMLZYRBY-HZLBELHRSA-N
• XLogP: 3.60
• TPSA: 146.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?

The IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (CID 11670967) is [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.

What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?

The canonical SMILES for [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is [N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?

The InChIKey is XKHPLHVMLZYRBY-HZLBELHRSA-N. The full InChI is InChI=1S/C21H18F3N3O8S/c22-21(23,24)36(29,30)35-17-15(26-27-25)20(34-18(28)12-7-3-1-4-8-12)32-14-11-31-19(33-16(14)17)13-9-5-2-6-10-13/h1-10,14-17,19-20H,11H2/t14-,15-,16-,17-,19-,20+/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?

[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate has a molecular weight of 529.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is sourced from PubChem (CID 11670967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).