Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 16:19:59 UTC |
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Updated at | 2022-09-09 16:20:00 UTC |
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NP-MRD ID | NP0287320 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4-[2-(acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate |
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Description | {4-[2-(Acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. {4-[2-(acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate is found in Laurencia caraibica. {4-[2-(Acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(COC(C)=O)=CCC1(C)C1=CC(Br)=C(C)C=C1OC(C)=O InChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3 |
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Synonyms | Value | Source |
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{4-[2-(acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetic acid | Generator |
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Chemical Formula | C19H23BrO4 |
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Average Mass | 395.2930 Da |
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Monoisotopic Mass | 394.07797 Da |
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IUPAC Name | {4-[2-(acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate |
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Traditional Name | {4-[2-(acetyloxy)-5-bromo-4-methylphenyl]-4,5-dimethylcyclopent-1-en-1-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(COC(C)=O)=CCC1(C)C1=CC(Br)=C(C)C=C1OC(C)=O |
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InChI Identifier | InChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3 |
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InChI Key | ZJBRKOVNMIPAKM-UHFFFAOYSA-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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Bromobenzene
- Halobenzene
- Toluene
- Aryl bromide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Aryl halide
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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