Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 10:49:42 UTC |
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Updated at | 2022-09-10 10:49:42 UTC |
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NP-MRD ID | NP0299159 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6,9-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-3ah,4h,5h,10ah-furo[2,3-e]oxonin-6-yl}acetic acid |
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Description | 2-{6,9-Dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-2H,3H,3aH,4H,5H,6H,8H,10aH-furo[2,3-e]oxonin-6-yl}acetic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. {6,9-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-3ah,4h,5h,10ah-furo[2,3-e]oxonin-6-yl}acetic acid is found in Picradeniopsis woodhousei. 2-{6,9-Dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-2H,3H,3aH,4H,5H,6H,8H,10aH-furo[2,3-e]oxonin-6-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=C(C)C(=O)OC1CC(C)(CC(O)=O)OC(=O)C(C)=CC2OC(=O)C(=C)C12 InChI=1S/C20H24O8/c1-6-10(2)17(23)27-14-8-20(5,9-15(21)22)28-18(24)11(3)7-13-16(14)12(4)19(25)26-13/h6-7,13-14,16H,4,8-9H2,1-3,5H3,(H,21,22) |
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Synonyms | Value | Source |
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2-{6,9-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-2H,3H,3ah,4H,5H,6H,8H,10ah-furo[2,3-e]oxonin-6-yl}acetate | Generator |
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Chemical Formula | C20H24O8 |
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Average Mass | 392.4040 Da |
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Monoisotopic Mass | 392.14712 Da |
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IUPAC Name | 2-{6,9-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-2H,3H,3aH,4H,5H,6H,8H,10aH-furo[2,3-e]oxonin-6-yl}acetic acid |
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Traditional Name | {6,9-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-3-methylidene-2,8-dioxo-3aH,4H,5H,10aH-furo[2,3-e]oxonin-6-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)OC1CC(C)(CC(O)=O)OC(=O)C(C)=CC2OC(=O)C(=C)C12 |
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InChI Identifier | InChI=1S/C20H24O8/c1-6-10(2)17(23)27-14-8-20(5,9-15(21)22)28-18(24)11(3)7-13-16(14)12(4)19(25)26-13/h6-7,13-14,16H,4,8-9H2,1-3,5H3,(H,21,22) |
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InChI Key | YXXWAANBHORCBY-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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