Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 10:33:05 UTC |
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Updated at | 2022-09-12 10:33:06 UTC |
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NP-MRD ID | NP0327718 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-7-hydroxy-5-methoxy-3h-2-benzofuran-1-one |
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Description | 3-{4,5-Dihydroxy-8-methyl-1,7-dioxaspiro[5.5]Undec-10-en-2-yl}-7-hydroxy-5-methoxy-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. 3-{4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-7-hydroxy-5-methoxy-3h-2-benzofuran-1-one is found in Aigialus parvus. 3-{4,5-Dihydroxy-8-methyl-1,7-dioxaspiro[5.5]Undec-10-en-2-yl}-7-hydroxy-5-methoxy-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(O)=C2C(=O)OC(C3CC(O)C(O)C4(OC(C)CC=C4)O3)C2=C1 InChI=1S/C19H22O8/c1-9-4-3-5-19(26-9)17(22)13(21)8-14(27-19)16-11-6-10(24-2)7-12(20)15(11)18(23)25-16/h3,5-7,9,13-14,16-17,20-22H,4,8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O8 |
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Average Mass | 378.3770 Da |
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Monoisotopic Mass | 378.13147 Da |
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IUPAC Name | 3-{4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-7-hydroxy-5-methoxy-1,3-dihydro-2-benzofuran-1-one |
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Traditional Name | 3-{4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)OC(C3CC(O)C(O)C4(OC(C)CC=C4)O3)C2=C1 |
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InChI Identifier | InChI=1S/C19H22O8/c1-9-4-3-5-19(26-9)17(22)13(21)8-14(27-19)16-11-6-10(24-2)7-12(20)15(11)18(23)25-16/h3,5-7,9,13-14,16-17,20-22H,4,8H2,1-2H3 |
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InChI Key | XOJJZYZCRNGOFV-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 | - Benzofuranone
- Phthalide
- Isobenzofuranone
- Isocoumaran
- Anisole
- Ketal
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxane
- Pyran
- Vinylogous acid
- 1,2-diol
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Organic oxygen compound
- Alcohol
- 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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