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

C23H23Cl3N4O6 — CID 11364976

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

[(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (PubChem CID 11364976) has the molecular formula C23H23Cl3N4O6 and a molecular weight of 557.82 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 11364976
• Molecular Formula: C23H23Cl3N4O6
• Molecular Weight: 557.82 g/mol
• Exact Mass: 556.07
• IUPAC Name: [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccc(OC)cc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C23H23Cl3N4O6/c1-31-15-9-7-13(8-10-15)11-32-19-17(29-30-28)21(36-22(27)23(24,25)26)34-16-12-33-20(35-18(16)19)14-5-3-2-4-6-14/h2-10,16-21,27H,11-12H2,1H3/b27-22+/t16-,17-,18-,19-,20-,21-/m1/s1
• InChIKey: SSBSZYZUXGHBGE-BBLGBPCGSA-N
• XLogP: 5.46
• TPSA: 127.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (CID 11364976) is [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

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

The canonical SMILES for [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccc(OC)cc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

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

The InChIKey is SSBSZYZUXGHBGE-BBLGBPCGSA-N. The full InChI is InChI=1S/C23H23Cl3N4O6/c1-31-15-9-7-13(8-10-15)11-32-19-17(29-30-28)21(36-22(27)23(24,25)26)34-16-12-33-20(35-18(16)19)14-5-3-2-4-6-14/h2-10,16-21,27H,11-12H2,1H3/b27-22+/t16-,17-,18-,19-,20-,21-/m1/s1.

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

[(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate has a molecular weight of 557.82 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11364976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).