1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C22H27F3O6 — CID 58226022

About 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 58226022) has the molecular formula C22H27F3O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 58226022
• Molecular Formula: C22H27F3O6
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.18
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(=O)OC(C)C(F)(F)F)C4)C(C2)C1C
• InChI: InChI=1S/C22H27F3O6/c1-8-9(2)13-4-11(8)5-14(13)18(26)30-16-12-6-15-17(16)31-20(28)21(15,7-12)19(27)29-10(3)22(23,24)25/h8-17H,4-7H2,1-3H3
• InChIKey: XXFNTZXMYYDMEV-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 58226022) is 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(=O)OC(C)C(F)(F)F)C4)C(C2)C1C.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is XXFNTZXMYYDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O6/c1-8-9(2)13-4-11(8)5-14(13)18(26)30-16-12-6-15-17(16)31-20(28)21(15,7-12)19(27)29-10(3)22(23,24)25/h8-17H,4-7H2,1-3H3.

What are the key properties of 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 58226022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).