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

C15H16F3N3O7S — CID 135028628

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

[(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 135028628) has the molecular formula C15H16F3N3O7S and a molecular weight of 439.37 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
• PubChem CID: 135028628
• Molecular Formula: C15H16F3N3O7S
• Molecular Weight: 439.37 g/mol
• Exact Mass: 439.07
• IUPAC Name: [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
• SMILES: CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](N=[N+]=[N-])[C@H]1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O7S/c1-24-14-12(28-29(22,23)15(16,17)18)10(20-21-19)11-9(26-14)7-25-13(27-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12-,13-,14+/m1/s1
• InChIKey: HQUOGVCOXWCYQO-UQPQVDFHSA-N
• XLogP: 2.39
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?

The IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 135028628) is [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

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

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

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

The InChIKey is HQUOGVCOXWCYQO-UQPQVDFHSA-N. The full InChI is InChI=1S/C15H16F3N3O7S/c1-24-14-12(28-29(22,23)15(16,17)18)10(20-21-19)11-9(26-14)7-25-13(27-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12-,13-,14+/m1/s1.

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

[(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 439.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8R,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135028628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).