Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:57:07 UTC |
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Updated at | 2022-09-03 23:57:07 UTC |
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NP-MRD ID | NP0184748 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl formate |
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Description | 3-Hydroxy-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbutan-2-yl formate 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). 3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl formate is found in Murraya paniculata. 3-Hydroxy-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbutan-2-yl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C2C=CC(=O)OC2=C1CC(OC=O)C(C)(C)O InChI=1S/C16H18O6/c1-16(2,19)13(21-9-17)8-11-12(20-3)6-4-10-5-7-14(18)22-15(10)11/h4-7,9,13,19H,8H2,1-3H3 |
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Synonyms | Value | Source |
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3-Hydroxy-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbutan-2-yl formic acid | Generator |
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Chemical Formula | C16H18O6 |
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Average Mass | 306.3140 Da |
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Monoisotopic Mass | 306.11034 Da |
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IUPAC Name | 3-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbutan-2-yl formate |
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Traditional Name | 3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl formate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C=CC(=O)OC2=C1CC(OC=O)C(C)(C)O |
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InChI Identifier | InChI=1S/C16H18O6/c1-16(2,19)13(21-9-17)8-11-12(20-3)6-4-10-5-7-14(18)22-15(10)11/h4-7,9,13,19H,8H2,1-3H3 |
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InChI Key | MOZZYMSFJXKGGA-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 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 | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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