Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 19:56:39 UTC |
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Updated at | 2022-09-09 19:56:39 UTC |
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NP-MRD ID | NP0289652 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]dodec-10-ene-9-carboxylate |
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Description | Methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]Dodec-10-ene-9-carboxylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]Dodec-10-ene-9-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)CCC1(C)C(CCC23CC(CCC12)(C=C3)C(=O)OC)C(C)CO InChI=1S/C22H34O5/c1-15(13-23)16-5-9-21-11-12-22(14-21,19(25)27-4)10-6-17(21)20(16,2)8-7-18(24)26-3/h11-12,15-17,23H,5-10,13-14H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0,]dodec-10-ene-9-carboxylic acid | Generator | Methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]dodec-10-ene-9-carboxylic acid | Generator |
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Chemical Formula | C22H34O5 |
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Average Mass | 378.5090 Da |
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Monoisotopic Mass | 378.24062 Da |
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IUPAC Name | methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]dodec-10-ene-9-carboxylate |
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Traditional Name | methyl 4-(1-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-5-methyltricyclo[7.2.1.0¹,⁶]dodec-10-ene-9-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CCC1(C)C(CCC23CC(CCC12)(C=C3)C(=O)OC)C(C)CO |
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InChI Identifier | InChI=1S/C22H34O5/c1-15(13-23)16-5-9-21-11-12-22(14-21,19(25)27-4)10-6-17(21)20(16,2)8-7-18(24)26-3/h11-12,15-17,23H,5-10,13-14H2,1-4H3 |
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InChI Key | IGAZVVGPSGVXSK-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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