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

C22H20Cl3NO7 — CID 130360659

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

[(6S,7S,8aS)-8-hydroxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 130360659) has the molecular formula C22H20Cl3NO7 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(6S,7S,8aS)-8-hydroxy-2-phenyl-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: [(6S,7S,8aS)-8-hydroxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 130360659
• Molecular Formula: C22H20Cl3NO7
• Molecular Weight: 516.76 g/mol
• Exact Mass: 515.03
• IUPAC Name: [(6S,7S,8aS)-8-hydroxy-2-phenyl-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]1OC2COC(c3ccccc3)O[C@H]2C(O)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H20Cl3NO7/c23-22(24,25)21(26)33-20-17(31-18(28)12-7-3-1-4-8-12)15(27)16-14(30-20)11-29-19(32-16)13-9-5-2-6-10-13/h1-10,14-17,19-20,26-27H,11H2/b26-21+/t14?,15?,16-,17+,19?,20+/m1/s1
• InChIKey: BPVAUNLIUCTJCP-PYVYYBQESA-N
• XLogP: 3.78
• TPSA: 107.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8aS)-8-hydroxy-2-phenyl-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 [(6S,7S,8aS)-8-hydroxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 130360659) is [(6S,7S,8aS)-8-hydroxy-2-phenyl-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 [(6S,7S,8aS)-8-hydroxy-2-phenyl-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 [(6S,7S,8aS)-8-hydroxy-2-phenyl-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]1OC2COC(c3ccccc3)O[C@H]2C(O)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(6S,7S,8aS)-8-hydroxy-2-phenyl-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 BPVAUNLIUCTJCP-PYVYYBQESA-N. The full InChI is InChI=1S/C22H20Cl3NO7/c23-22(24,25)21(26)33-20-17(31-18(28)12-7-3-1-4-8-12)15(27)16-14(30-20)11-29-19(32-16)13-9-5-2-6-10-13/h1-10,14-17,19-20,26-27H,11H2/b26-21+/t14?,15?,16-,17+,19?,20+/m1/s1.

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

[(6S,7S,8aS)-8-hydroxy-2-phenyl-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 516.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,8aS)-8-hydroxy-2-phenyl-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 130360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).