[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C25H24Cl3NO7 — CID 91471795

About [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 91471795) has the molecular formula C25H24Cl3NO7 and a molecular weight of 556.83 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 91471795
• Molecular Formula: C25H24Cl3NO7
• Molecular Weight: 556.83 g/mol
• Exact Mass: 555.06
• IUPAC Name: [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: [H]/N=C(/O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCC=C)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H24Cl3NO7/c1-2-13-31-19-18-17(14-32-22(35-18)16-11-7-4-8-12-16)33-23(36-24(29)25(26,27)28)20(19)34-21(30)15-9-5-3-6-10-15/h2-12,17-20,22-23,29H,1,13-14H2/b29-24+/t17-,18+,19+,20-,22?,23-/m1/s1
• InChIKey: NRKYTFABZGBWNW-YABMWZGUSA-N
• XLogP: 4.99
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 91471795) is [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

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

The canonical SMILES for [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is [H]/N=C(/O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCC=C)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

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

The InChIKey is NRKYTFABZGBWNW-YABMWZGUSA-N. The full InChI is InChI=1S/C25H24Cl3NO7/c1-2-13-31-19-18-17(14-32-22(35-18)16-11-7-4-8-12-16)33-23(36-24(29)25(26,27)28)20(19)34-21(30)15-9-5-3-6-10-15/h2-12,17-20,22-23,29H,1,13-14H2/b29-24+/t17-,18+,19+,20-,22?,23-/m1/s1.

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

[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 556.83 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 91471795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).