Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 21:18:26 UTC |
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Updated at | 2022-09-06 21:18:26 UTC |
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NP-MRD ID | NP0237998 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,6r,7r,8r)-8-[(2e,4e)-5-phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]octa-2,4-dien-7-yl]acetic acid |
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Description | 2-[(1S,6R,7R,8R)-8-[(4E)-5-phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]Octa-2,4-dien-7-yl]acetic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 2-[(1S,6R,7R,8R)-8-[(4E)-5-phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]Octa-2,4-dien-7-yl]acetic acid. |
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Structure | OC(=O)C[C@@H]1[C@@H](C\C=C\C=C\C2=CC=CC=C2)[C@@H]2C=CC=C[C@H]12 InChI=1S/C21H22O2/c22-21(23)15-20-18(17-13-7-8-14-19(17)20)12-6-2-5-11-16-9-3-1-4-10-16/h1-11,13-14,17-20H,12,15H2,(H,22,23)/b6-2+,11-5+/t17-,18-,19-,20+/m0/s1 |
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Synonyms | Value | Source |
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2-[(1S,6R,7R,8R)-8-[(4E)-5-Phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]octa-2,4-dien-7-yl]acetate | Generator |
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Chemical Formula | C21H22O2 |
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Average Mass | 306.4050 Da |
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Monoisotopic Mass | 306.16198 Da |
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IUPAC Name | 2-[(1S,6R,7R,8R)-8-[(2E,4E)-5-phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]octa-2,4-dien-7-yl]acetic acid |
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Traditional Name | [(1S,6R,7R,8R)-8-[(2E,4E)-5-phenylpenta-2,4-dien-1-yl]bicyclo[4.2.0]octa-2,4-dien-7-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@@H]1[C@@H](C\C=C\C=C\C2=CC=CC=C2)[C@@H]2C=CC=C[C@H]12 |
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InChI Identifier | InChI=1S/C21H22O2/c22-21(23)15-20-18(17-13-7-8-14-19(17)20)12-6-2-5-11-16-9-3-1-4-10-16/h1-11,13-14,17-20H,12,15H2,(H,22,23)/b6-2+,11-5+/t17-,18-,19-,20+/m0/s1 |
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InChI Key | JAGDNRCRBFUEMA-HMUDBWRWSA-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 styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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