[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C20H24F6O6 — CID 59172700

About [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59172700) has the molecular formula C20H24F6O6 and a molecular weight of 474.39 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 59172700
• Molecular Formula: C20H24F6O6
• Molecular Weight: 474.39 g/mol
• Exact Mass: 474.15
• IUPAC Name: [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H24F6O6/c1-5-17(3,4)16(29)31-13-9-7-8-10(14(27)30-12(8)13)11(9)15(28)32-18(6-2,19(21,22)23)20(24,25)26/h8-13H,5-7H2,1-4H3
• InChIKey: VWSPWKUXSRWWHV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.39
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59172700) is [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CC)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is VWSPWKUXSRWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6O6/c1-5-17(3,4)16(29)31-13-9-7-8-10(14(27)30-12(8)13)11(9)15(28)32-18(6-2,19(21,22)23)20(24,25)26/h8-13H,5-7H2,1-4H3.

What are the key properties of [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59172700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).