Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 03:28:09 UTC |
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Updated at | 2022-04-28 03:28:09 UTC |
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NP-MRD ID | NP0058077 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (E,E)-5-[2,5-Dihydro-5-(4-hydroxy-2-methyl-2-butenyl)-2-oxo-3-furanyl]-2-methyl-2-pentenal |
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Description | (2E)-5-[(5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2-oxo-2,5-dihydrofuran-3-yl]-2-methylpent-2-enal belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (E,E)-5-[2,5-Dihydro-5-(4-hydroxy-2-methyl-2-butenyl)-2-oxo-3-furanyl]-2-methyl-2-pentenal is found in Arctotis arctotoides. Based on a literature review very few articles have been published on (2E)-5-[(5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2-oxo-2,5-dihydrofuran-3-yl]-2-methylpent-2-enal. |
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Structure | C\C(C[C@H]1OC(=O)C(CC\C=C(/C)C=O)=C1)=C/CO InChI=1S/C15H20O4/c1-11(6-7-16)8-14-9-13(15(18)19-14)5-3-4-12(2)10-17/h4,6,9-10,14,16H,3,5,7-8H2,1-2H3/b11-6+,12-4+/t14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (2E)-5-[(5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2-oxo-2,5-dihydrofuran-3-yl]-2-methylpent-2-enal |
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Traditional Name | (2E)-5-[(5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2-oxo-5H-furan-3-yl]-2-methylpent-2-enal |
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CAS Registry Number | Not Available |
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SMILES | C\C(C[C@H]1OC(=O)C(CC\C=C(/C)C=O)=C1)=C/CO |
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InChI Identifier | InChI=1S/C15H20O4/c1-11(6-7-16)8-14-9-13(15(18)19-14)5-3-4-12(2)10-17/h4,6,9-10,14,16H,3,5,7-8H2,1-2H3/b11-6+,12-4+/t14-/m1/s1 |
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InChI Key | KGIWNVMOVZPBAX-CKBZXIAFSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - 2-furanone
- Alpha,beta-unsaturated aldehyde
- Enal
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Aldehyde
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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