(2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C53H70F4O12 — CID 90901278

About (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 90901278) has the molecular formula C53H70F4O12 and a molecular weight of 975.12 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 90901278
• Molecular Formula: C53H70F4O12
• Molecular Weight: 975.12 g/mol
• Exact Mass: 974.48
• IUPAC Name: (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC(C)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C27H35F3O6.C26H35FO6/c1-4-25(3,27(28,29)30)24(33)35-21-17-11-16-18(22(31)34-20(16)21)19(17)23(32)36-26(5-2)14-7-12-6-13(9-14)10-15(26)8-12;1-4-25(3,27)24(30)32-21-17-11-16-18(22(28)31-20(16)21)19(17)23(29)33-26(5-2)14-7-12-6-13(9-14)10-15(26)8-12/h12-21H,4-11H2,1-3H3;12-21H,4-11H2,1-3H3
• InChIKey: XMOXCGKJKJUETK-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.12
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 90901278) is (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is XMOXCGKJKJUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O6.C26H35FO6/c1-4-25(3,27(28,29)30)24(33)35-21-17-11-16-18(22(31)34-20(16)21)19(17)23(32)36-26(5-2)14-7-12-6-13(9-14)10-15(26)8-12;1-4-25(3,27)24(30)32-21-17-11-16-18(22(28)31-20(16)21)19(17)23(29)33-26(5-2)14-7-12-6-13(9-14)10-15(26)8-12/h12-21H,4-11H2,1-3H3;12-21H,4-11H2,1-3H3.

What are the key properties of (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 975.12 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-adamantyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-adamantyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 90901278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).