Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:35:33 UTC |
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Updated at | 2022-09-12 16:35:33 UTC |
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NP-MRD ID | NP0330840 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate |
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Description | 2-{2-[(Acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate 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. 2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate is found in Iphiona mucronata. 2-{2-[(Acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=C(OC(=O)CC(C)C)C=C1C)C1(COC(C)=O)CO1 InChI=1S/C18H24O6/c1-11(2)6-17(20)24-16-7-12(3)15(21-5)8-14(16)18(10-23-18)9-22-13(4)19/h7-8,11H,6,9-10H2,1-5H3 |
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Synonyms | Value | Source |
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2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C18H24O6 |
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Average Mass | 336.3840 Da |
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Monoisotopic Mass | 336.15729 Da |
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IUPAC Name | 2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate |
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Traditional Name | 2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=C(OC(=O)CC(C)C)C=C1C)C1(COC(C)=O)CO1 |
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InChI Identifier | InChI=1S/C18H24O6/c1-11(2)6-17(20)24-16-7-12(3)15(21-5)8-14(16)18(10-23-18)9-22-13(4)19/h7-8,11H,6,9-10H2,1-5H3 |
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InChI Key | NUFZQMTYRQXQPK-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
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Toluene
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Organoheterocyclic compound
- Ether
- Oxirane
- Oxacycle
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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