Record Information |
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Version | 2.0 |
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Created at | 2022-09-01 21:04:17 UTC |
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Updated at | 2022-09-01 21:04:17 UTC |
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NP-MRD ID | NP0142512 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2s,3r,6r,7r,10s,11s,12s)-7-(2h-1,3-benzodioxol-5-yl)tetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,8-dien-2-yl]acetic acid |
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Description | 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)tetracyclo[8.2.1.0³,¹².0⁶,¹¹]Trideca-4,8-dien-2-yl]acetic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)tetracyclo[8.2.1.0³,¹².0⁶,¹¹]Trideca-4,8-dien-2-yl]acetic acid. |
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Structure | OC(=O)C[C@H]1[C@@H]2C[C@H]3C=C[C@H]([C@@H]4C=C[C@H]1[C@H]2[C@H]34)C1=CC=C2OCOC2=C1 InChI=1S/C22H22O4/c23-20(24)9-16-15-5-4-14-13(3-1-12-7-17(16)22(15)21(12)14)11-2-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,21-22H,7,9-10H2,(H,23,24)/t12-,13+,14+,15-,16-,17+,21-,22-/m1/s1 |
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Synonyms | Value | Source |
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2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(2H-1,3-Benzodioxol-5-yl)tetracyclo[8.2.1.0,.0,]trideca-4,8-dien-2-yl]acetate | Generator |
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Chemical Formula | C22H22O4 |
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Average Mass | 350.4140 Da |
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Monoisotopic Mass | 350.15181 Da |
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IUPAC Name | 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-dien-2-yl]acetic acid |
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Traditional Name | [(1S,2S,3R,6R,7R,10S,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-dien-2-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]2C[C@H]3C=C[C@H]([C@@H]4C=C[C@H]1[C@H]2[C@H]34)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C22H22O4/c23-20(24)9-16-15-5-4-14-13(3-1-12-7-17(16)22(15)21(12)14)11-2-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,21-22H,7,9-10H2,(H,23,24)/t12-,13+,14+,15-,16-,17+,21-,22-/m1/s1 |
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InChI Key | ABOYVNQPUIGLSV-NZMWGYAISA-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Benzenoid
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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