Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:45:32 UTC |
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Updated at | 2022-09-12 07:45:32 UTC |
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NP-MRD ID | NP0326313 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,5s,6z)-2,5-bis(acetyloxy)-8-[(2e)-5-oxofuran-2-ylidene]oct-6-en-3-yl acetate |
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Description | (2S,3R,5S,6Z)-2,5-bis(acetyloxy)-8-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]oct-6-en-3-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on (2S,3R,5S,6Z)-2,5-bis(acetyloxy)-8-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]oct-6-en-3-yl acetate. |
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Structure | C[C@H](OC(C)=O)[C@@H](C[C@H](OC(C)=O)\C=C/C=C1/OC(=O)C=C1)OC(C)=O InChI=1S/C18H22O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)7-5-6-15-8-9-18(22)26-15/h5-9,11,16-17H,10H2,1-4H3/b7-5-,15-6+/t11-,16+,17+/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R,5S,6Z)-2,5-Bis(acetyloxy)-8-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]oct-6-en-3-yl acetic acid | Generator |
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Chemical Formula | C18H22O8 |
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Average Mass | 366.3660 Da |
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Monoisotopic Mass | 366.13147 Da |
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IUPAC Name | (2S,3R,5S,6Z)-2,5-bis(acetyloxy)-8-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]oct-6-en-3-yl acetate |
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Traditional Name | (2S,3R,5S,6Z)-2,5-bis(acetyloxy)-8-[(2E)-5-oxofuran-2-ylidene]oct-6-en-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](OC(C)=O)[C@@H](C[C@H](OC(C)=O)\C=C/C=C1/OC(=O)C=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C18H22O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)7-5-6-15-8-9-18(22)26-15/h5-9,11,16-17H,10H2,1-4H3/b7-5-,15-6+/t11-,16+,17+/m0/s1 |
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InChI Key | KDEWTQXXMLNSQJ-KMVPTDSLSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Fatty alcohol ester
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enol ester
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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