About (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
(1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264688) has the molecular formula C20H26F2O6
and a molecular weight of 400.42 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
Molecular Properties
| Compound Name | (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
|---|
| PubChem CID | 58264688 |
|---|
| Molecular Formula | C20H26F2O6 |
|---|
| Molecular Weight | 400.42 g/mol |
|---|
| Exact Mass | 400.17 |
|---|
| IUPAC Name | (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
|---|
| SMILES | CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1 |
|---|
| InChI | InChI=1S/C20H26F2O6/c1-3-20(7-5-4-6-8-20)28-17(24)13-11-9-10-12(13)16(23)26-14(10)15(11)27-18(25)19(2,21)22/h10-15H,3-9H2,1-2H3 |
|---|
| InChIKey | NWVMGSHCCKJMLC-UHFFFAOYSA-N |
|---|
| XLogP | 3.02 |
|---|
| TPSA | 78.90 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 400.42 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Analyze (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264688) is (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NWVMGSHCCKJMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O6/c1-3-20(7-5-4-6-8-20)28-17(24)13-11-9-10-12(13)16(23)26-14(10)15(11)27-18(25)19(2,21)22/h10-15H,3-9H2,1-2H3.
What are the key properties of (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).