Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:44:58 UTC |
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Updated at | 2022-09-09 21:44:58 UTC |
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NP-MRD ID | NP0290872 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r)-1-[(2s,3s)-3-(acetyloxy)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2e)-2-methylbut-2-enoate |
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Description | (1R)-1-[(2S,3S)-3-(acetyloxy)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. (1r)-1-[(2s,3s)-3-(acetyloxy)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2e)-2-methylbut-2-enoate is found in Anisothrix integra. Based on a literature review very few articles have been published on (1R)-1-[(2S,3S)-3-(acetyloxy)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2E)-2-methylbut-2-enoate. |
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Structure | C\C=C(/C)C(=O)O[C@H](C)C1=CC=C2O[C@H]([C@@H](OC(C)=O)C2=C1)C(=C)C=O InChI=1S/C20H22O6/c1-6-11(2)20(23)24-13(4)15-7-8-17-16(9-15)19(25-14(5)22)18(26-17)12(3)10-21/h6-10,13,18-19H,3H2,1-2,4-5H3/b11-6+/t13-,18+,19+/m1/s1 |
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Synonyms | Value | Source |
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(1R)-1-[(2S,3S)-3-(Acetyloxy)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)O[C@H](C)C1=CC=C2O[C@H]([C@@H](OC(C)=O)C2=C1)C(=C)C=O |
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InChI Identifier | InChI=1S/C20H22O6/c1-6-11(2)20(23)24-13(4)15-7-8-17-16(9-15)19(25-14(5)22)18(26-17)12(3)10-21/h6-10,13,18-19H,3H2,1-2,4-5H3/b11-6+/t13-,18+,19+/m1/s1 |
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InChI Key | XXCQISRHXYIMSQ-KUGLORBOSA-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 coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- Alkyl aryl ether
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Benzenoid
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enal
- Alpha,beta-unsaturated aldehyde
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aldehyde
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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