Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:28:31 UTC |
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Updated at | 2022-09-07 19:28:31 UTC |
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NP-MRD ID | NP0255105 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4h-oxepino[2,3-b]chromene-5-carboxylate |
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Description | Methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4H,5H,6H-oxepino[2,3-b]chromene-5-carboxylate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4H,5H,6H-oxepino[2,3-b]chromene-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(O)C(O)C=COC2=C1C(=O)C1=C(O)C=C(C)C=C1O2 InChI=1S/C16H14O8/c1-7-5-8(17)11-9(6-7)24-14-12(13(11)19)16(21,15(20)22-2)10(18)3-4-23-14/h3-6,10,17-18,21H,1-2H3 |
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Synonyms | Value | Source |
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Methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4H,5H,6H-oxepino[2,3-b]chromene-5-carboxylic acid | Generator |
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Chemical Formula | C16H14O8 |
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Average Mass | 334.2800 Da |
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Monoisotopic Mass | 334.06887 Da |
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IUPAC Name | methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4H,5H,6H-oxepino[2,3-b]chromene-5-carboxylate |
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Traditional Name | methyl 4,5,7-trihydroxy-9-methyl-6-oxo-4H-oxepino[2,3-b]chromene-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(O)C(O)C=COC2=C1C(=O)C1=C(O)C=C(C)C=C1O2 |
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InChI Identifier | InChI=1S/C16H14O8/c1-7-5-8(17)11-9(6-7)24-14-12(13(11)19)16(21,15(20)22-2)10(18)3-4-23-14/h3-6,10,17-18,21H,1-2H3 |
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InChI Key | YNFKKJNKRJPCSS-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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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 | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Chromone
- Coumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Pyranone
- Hydroxy acid
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Tertiary alcohol
- Vinylogous acid
- Methyl ester
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic oxide
- 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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