About methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 68797231) has the molecular formula C17H18O9
and a molecular weight of 366.32 g/mol. Its IUPAC name is methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
Molecular Properties
| Compound Name | methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| PubChem CID | 68797231 |
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| Molecular Formula | C17H18O9 |
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| Molecular Weight | 366.32 g/mol |
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| Exact Mass | 366.10 |
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| IUPAC Name | methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| SMILES | C=CC(=O)OCCCC(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OC |
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| InChI | InChI=1S/C17H18O9/c1-3-7(18)24-6-4-5-8(19)25-14-11-9(16(21)23-2)10-12(13(11)20)15(14)26-17(10)22/h3,9-12,14-15H,1,4-6H2,2H3 |
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| InChIKey | OEPOJMCDFXGMOA-UHFFFAOYSA-N |
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| XLogP | -0.43 |
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| TPSA | 122.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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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 | 366.32 |
| LogP ≤ 5 | -0.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 68797231) is methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=CC(=O)OCCCC(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OC.
What is the InChIKey of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is OEPOJMCDFXGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O9/c1-3-7(18)24-6-4-5-8(19)25-14-11-9(16(21)23-2)10-12(13(11)20)15(14)26-17(10)22/h3,9-12,14-15H,1,4-6H2,2H3.
What are the key properties of methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 366.32 g/mol, XLogP of -0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 68797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).