About (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264653) has the molecular formula C19H24F2O6
and a molecular weight of 386.39 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| PubChem CID | 58264653 |
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| Molecular Formula | C19H24F2O6 |
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| Molecular Weight | 386.39 g/mol |
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| Exact Mass | 386.15 |
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| IUPAC Name | (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| SMILES | CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1 |
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| InChI | InChI=1S/C19H24F2O6/c1-18(6-4-3-5-7-18)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)19(2,20)21/h9-14H,3-8H2,1-2H3 |
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| InChIKey | HUNRHLDFHYNSRU-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 386.39 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264653) is (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is HUNRHLDFHYNSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O6/c1-18(6-4-3-5-7-18)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)19(2,20)21/h9-14H,3-8H2,1-2H3.
What are the key properties of (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 386.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).