[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H24F2O8 — CID 159676865

About [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159676865) has the molecular formula C19H24F2O8 and a molecular weight of 418.39 g/mol. Its IUPAC name is [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 159676865
• Molecular Formula: C19H24F2O8
• Molecular Weight: 418.39 g/mol
• Exact Mass: 418.14
• IUPAC Name: [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F
• InChI: InChI=1S/C19H24F2O8/c1-5-18(2,3)29-10(22)7-26-15(23)11-8-6-9-12(11)16(24)27-13(9)14(8)28-17(25)19(4,20)21/h8-9,11-14H,5-7H2,1-4H3
• InChIKey: IYPGMRFBXQBPAZ-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.39
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159676865) is [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.

What is the InChIKey of [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is IYPGMRFBXQBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O8/c1-5-18(2,3)29-10(22)7-26-15(23)11-8-6-9-12(11)16(24)27-13(9)14(8)28-17(25)19(4,20)21/h8-9,11-14H,5-7H2,1-4H3.

What are the key properties of [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 418.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159676865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).