Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:46:28 UTC |
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Updated at | 2022-09-11 23:46:28 UTC |
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NP-MRD ID | NP0321523 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2h,3h-[1,4]dioxino[2,3-g]chromen-7-one |
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Description | 2-(3-Hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one belongs to the class of organic compounds known as p-dioxolo[2,3-g]coumarins. These are organic aromatic compounds that contain a p-dioxole ring that is linearly fused to the benzene ring of a coumarin. 2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2h,3h-[1,4]dioxino[2,3-g]chromen-7-one is found in Cassinia uncata and Ozothamnus diosmifolius. 2-(3-Hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C2OC(COC2=CC2=C1C=CC(=O)O2)C(=C)CO InChI=1S/C15H14O6/c1-8(6-16)12-7-19-11-5-10-9(3-4-13(17)20-10)14(18-2)15(11)21-12/h3-5,12,16H,1,6-7H2,2H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H14O6 |
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Average Mass | 290.2710 Da |
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Monoisotopic Mass | 290.07904 Da |
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IUPAC Name | 2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one |
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Traditional Name | 2-(3-hydroxyprop-1-en-2-yl)-10-methoxy-2H,3H-[1,4]dioxino[2,3-g]chromen-7-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OC(COC2=CC2=C1C=CC(=O)O2)C(=C)CO |
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InChI Identifier | InChI=1S/C15H14O6/c1-8(6-16)12-7-19-11-5-10-9(3-4-13(17)20-10)14(18-2)15(11)21-12/h3-5,12,16H,1,6-7H2,2H3 |
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InChI Key | IXDSYCIVSAULRQ-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 p-dioxolo[2,3-g]coumarins. These are organic aromatic compounds that contain a p-dioxole ring that is linearly fused to the benzene ring of a coumarin. |
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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 | p-Dioxolo[2,3-g]coumarins |
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Direct Parent | p-Dioxolo[2,3-g]coumarins |
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Alternative Parents | |
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Substituents | - P-dioxolo[2,3-g]coumarin
- Benzo-1,4-dioxane
- Benzodioxane
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Para-dioxin
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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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