Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 04:55:04 UTC |
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Updated at | 2022-09-02 04:55:04 UTC |
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NP-MRD ID | NP0149077 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate |
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Description | Methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate is found in Abies sachalinensis. Methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC(=O)C(CC1)C(C)CC(=O)C=C(C)C InChI=1S/C16H22O4/c1-10(2)7-13(17)8-11(3)14-6-5-12(9-15(14)18)16(19)20-4/h7,9,11,14H,5-6,8H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylic acid | Generator |
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Chemical Formula | C16H22O4 |
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Average Mass | 278.3480 Da |
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Monoisotopic Mass | 278.15181 Da |
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IUPAC Name | methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate |
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Traditional Name | methyl 4-(6-methyl-4-oxohept-5-en-2-yl)-3-oxocyclohex-1-ene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(=O)C(CC1)C(C)CC(=O)C=C(C)C |
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InChI Identifier | InChI=1S/C16H22O4/c1-10(2)7-13(17)8-11(3)14-6-5-12(9-15(14)18)16(19)20-4/h7,9,11,14H,5-6,8H2,1-4H3 |
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InChI Key | FOARYHMYWPXOBW-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Bisabolane sesquiterpenoid
- Cyclohexenone
- Acryloyl-group
- Enone
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Alpha,beta-unsaturated ketone
- Ketone
- Cyclic ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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