tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C28H41F3O6 — CID 91082702

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91082702) has the molecular formula C28H41F3O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 91082702
• Molecular Formula: C28H41F3O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.29
• IUPAC Name: tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
• InChI: InChI=1S/C14H17F3O4.C14H24O2/c1-3-13(2,14(15,16)17)12(19)21-9-6-4-7-8(5-6)11(18)20-10(7)9;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h6-10H,3-5H2,1-2H3;8-12H,6-7H2,1-5H3
• InChIKey: LFPXSKZKFGSSAP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.71
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 tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 91082702) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F.

What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is LFPXSKZKFGSSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4.C14H24O2/c1-3-13(2,14(15,16)17)12(19)21-9-6-4-7-8(5-6)11(18)20-10(7)9;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h6-10H,3-5H2,1-2H3;8-12H,6-7H2,1-5H3.

What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 530.62 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91082702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).