Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 08:56:51 UTC |
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Updated at | 2022-09-11 08:56:52 UTC |
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NP-MRD ID | NP0312284 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(8-hydroxy-7-methoxy-2-oxochromen-3-yl)-2-methylbut-2-enoate |
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Description | Methyl 4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. methyl 4-(8-hydroxy-7-methoxy-2-oxochromen-3-yl)-2-methylbut-2-enoate is found in Phebalium clavatum. Methyl 4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(C)=CCC1=CC2=CC=C(OC)C(O)=C2OC1=O InChI=1S/C16H16O6/c1-9(15(18)21-3)4-5-11-8-10-6-7-12(20-2)13(17)14(10)22-16(11)19/h4,6-8,17H,5H2,1-3H3 |
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Synonyms | Value | Source |
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Methyl 4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C16H16O6 |
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Average Mass | 304.2980 Da |
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Monoisotopic Mass | 304.09469 Da |
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IUPAC Name | methyl 4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate |
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Traditional Name | methyl 4-(8-hydroxy-7-methoxy-2-oxochromen-3-yl)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)=CCC1=CC2=CC=C(OC)C(O)=C2OC1=O |
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InChI Identifier | InChI=1S/C16H16O6/c1-9(15(18)21-3)4-5-11-8-10-6-7-12(20-2)13(17)14(10)22-16(11)19/h4,6-8,17H,5H2,1-3H3 |
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InChI Key | KXEJCMRLSGMAAK-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 hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | Hydroxycoumarins |
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Alternative Parents | |
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Substituents | - Hydroxycoumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- Phenol
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Methyl ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- 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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