Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 14:21:52 UTC |
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Updated at | 2022-09-02 14:21:52 UTC |
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NP-MRD ID | NP0157062 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate |
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Description | {2-[2-(Tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. {2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate is found in Mikania luetzelburgii. Based on a literature review very few articles have been published on {2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate. |
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Structure | COC1=CC(=C(OC(C)(C)C)C=C1C)C1(COC(C)=O)CO1 InChI=1S/C17H24O5/c1-11-7-15(22-16(3,4)5)13(8-14(11)19-6)17(10-21-17)9-20-12(2)18/h7-8H,9-10H2,1-6H3 |
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Synonyms | Value | Source |
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{2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H24O5 |
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Average Mass | 308.3740 Da |
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Monoisotopic Mass | 308.16237 Da |
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IUPAC Name | {2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate |
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Traditional Name | {2-[2-(tert-butoxy)-5-methoxy-4-methylphenyl]oxiran-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=C(OC(C)(C)C)C=C1C)C1(COC(C)=O)CO1 |
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InChI Identifier | InChI=1S/C17H24O5/c1-11-7-15(22-16(3,4)5)13(8-14(11)19-6)17(10-21-17)9-20-12(2)18/h7-8H,9-10H2,1-6H3 |
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InChI Key | AAAOYRYYYQBEKQ-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Toluene
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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