(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H27F7O6 — CID 58892642

About (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892642) has the molecular formula C23H27F7O6 and a molecular weight of 532.45 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58892642
• Molecular Formula: C23H27F7O6
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.17
• IUPAC Name: (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC1(OC(=O)C2(C(F)(F)F)C3CC4C(OC(=O)C42C(F)(F)F)C3OC(=O)C(C)(F)CC)CCCC1
• InChI: InChI=1S/C23H27F7O6/c1-4-18(3,24)15(31)34-13-12-10-11-14(13)35-16(32)20(11,22(25,26)27)21(12,23(28,29)30)17(33)36-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3
• InChIKey: ZWAVHJKRAPBNMV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	4.97
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-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892642) is (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2(C(F)(F)F)C3CC4C(OC(=O)C42C(F)(F)F)C3OC(=O)C(C)(F)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is ZWAVHJKRAPBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F7O6/c1-4-18(3,24)15(31)34-13-12-10-11-14(13)35-16(32)20(11,22(25,26)27)21(12,23(28,29)30)17(33)36-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3.

What are the key properties of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 532.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).