Record Information |
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Version | 1.0 |
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Created at | 2022-05-31 17:55:45 UTC |
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Updated at | 2022-05-31 17:55:45 UTC |
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NP-MRD ID | NP0138340 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,6-Desmethylenedioxy-5-methoxyaglalactone |
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Description | 5,7-Dimethoxy-3-(4-methoxyphenyl)-1,3-dihydro-2-benzofuran-1-one belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. 5,6-Desmethylenedioxy-5-methoxyaglalactone is found in Aglaia mariannensis. 5,7-Dimethoxy-3-(4-methoxyphenyl)-1,3-dihydro-2-benzofuran-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1)C1OC(=O)C2=C(OC)C=C(OC)C=C12 InChI=1S/C17H16O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9,16H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H16O5 |
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Average Mass | 300.3100 Da |
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Monoisotopic Mass | 300.09977 Da |
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IUPAC Name | 5,7-dimethoxy-3-(4-methoxyphenyl)-1,3-dihydro-2-benzofuran-1-one |
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Traditional Name | 5,7-dimethoxy-3-(4-methoxyphenyl)-3H-2-benzofuran-1-one |
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CAS Registry Number | 922169-96-8 |
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SMILES | COC1=CC=C(C=C1)C1OC(=O)C2=C(OC)C=C(OC)C=C12 |
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InChI Identifier | InChI=1S/C17H16O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9,16H,1-3H3 |
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InChI Key | YNGUFTHOYVRQDO-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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Benzofuranones |
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Direct Parent | Benzofuranones |
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Alternative Parents | |
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Substituents | - Isobenzofuranone
- Benzofuranone
- Phthalide
- Isocoumaran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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