Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 09:37:47 UTC |
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Updated at | 2022-09-10 09:37:47 UTC |
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NP-MRD ID | NP0298400 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoate |
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Description | {3-[(2-Methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 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. {3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoate is found in Pallenis hierochuntica. Based on a literature review very few articles have been published on {3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoate. |
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Structure | CC(C)CC(=O)OCC1=CC=C(C(OC(=O)C(C)C)=C1)C1(COC(=O)C(C)C)CO1 InChI=1S/C23H32O7/c1-14(2)9-20(24)27-11-17-7-8-18(19(10-17)30-22(26)16(5)6)23(13-29-23)12-28-21(25)15(3)4/h7-8,10,14-16H,9,11-13H2,1-6H3 |
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Synonyms | Value | Source |
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{3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C23H32O7 |
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Average Mass | 420.5020 Da |
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Monoisotopic Mass | 420.21480 Da |
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IUPAC Name | {3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoate |
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Traditional Name | {3-[(2-methylpropanoyl)oxy]-4-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl}methyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1=CC=C(C(OC(=O)C(C)C)=C1)C1(COC(=O)C(C)C)CO1 |
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InChI Identifier | InChI=1S/C23H32O7/c1-14(2)9-20(24)27-11-17-7-8-18(19(10-17)30-22(26)16(5)6)23(13-29-23)12-28-21(25)15(3)4/h7-8,10,14-16H,9,11-13H2,1-6H3 |
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InChI Key | XERRCUMMXNJCFB-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 | - Benzyloxycarbonyl
- Phenol ester
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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