Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 21:02:59 UTC |
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Updated at | 2022-09-11 21:02:59 UTC |
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NP-MRD ID | NP0319815 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-ethylidene-4-isopropyl-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-hexahydroinden-1-yl 3-methylpent-2-enoate |
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Description | 3-Ethylidene-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl 3-methylpent-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-ethylidene-4-isopropyl-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-hexahydroinden-1-yl 3-methylpent-2-enoate is found in Tussilago farfara. 3-Ethylidene-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl 3-methylpent-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)=CC(=O)OC1C2C(C(CC(OC(=O)C=C(C)CC)C2=C)C(C)C)C(=CC)C1=O InChI=1S/C27H38O5/c1-9-16(6)12-22(28)31-21-14-20(15(4)5)25-19(11-3)26(30)27(24(25)18(21)8)32-23(29)13-17(7)10-2/h11-13,15,20-21,24-25,27H,8-10,14H2,1-7H3 |
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Synonyms | Value | Source |
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3-Ethylidene-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl 3-methylpent-2-enoic acid | Generator |
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Chemical Formula | C27H38O5 |
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Average Mass | 442.5960 Da |
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Monoisotopic Mass | 442.27192 Da |
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IUPAC Name | 3-ethylidene-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl 3-methylpent-2-enoate |
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Traditional Name | 3-ethylidene-4-isopropyl-7-methylidene-6-[(3-methylpent-2-enoyl)oxy]-2-oxo-hexahydroinden-1-yl 3-methylpent-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)=CC(=O)OC1C2C(C(CC(OC(=O)C=C(C)CC)C2=C)C(C)C)C(=CC)C1=O |
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InChI Identifier | InChI=1S/C27H38O5/c1-9-16(6)12-22(28)31-21-14-20(15(4)5)25-19(11-3)26(30)27(24(25)18(21)8)32-23(29)13-17(7)10-2/h11-13,15,20-21,24-25,27H,8-10,14H2,1-7H3 |
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InChI Key | JIHQHYGTRUPAHN-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
- Oplopane sesquiterpenoid
- Fatty acid ester
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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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