Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 12:45:13 UTC |
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Updated at | 2022-09-02 12:45:13 UTC |
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NP-MRD ID | NP0155652 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.2²,⁸.0¹,¹¹.0⁴,⁸]octadeca-3,10-diene-15,17-dione |
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Description | 3,7,10,14-Tetramethyl-16,18-dioxapentacyclo[7.5.2.2²,⁸.0¹,¹¹.0⁴,⁸]Octadeca-3,10-diene-15,17-dione belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 3,7,10,14-Tetramethyl-16,18-dioxapentacyclo[7.5.2.2²,⁸.0¹,¹¹.0⁴,⁸]Octadeca-3,10-diene-15,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2=C(C)C3OC(=O)C12C1OC(=O)C32C(C)CCC2=C1C InChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O4 |
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Average Mass | 328.4080 Da |
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Monoisotopic Mass | 328.16746 Da |
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IUPAC Name | 3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.2²,⁸.0¹,¹¹.0⁴,⁸]octadeca-3,10-diene-15,17-dione |
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Traditional Name | 3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.2²,⁸.0¹,¹¹.0⁴,⁸]octadeca-3,10-diene-15,17-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2=C(C)C3OC(=O)C12C1OC(=O)C32C(C)CCC2=C1C |
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InChI Identifier | InChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3 |
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InChI Key | KESCUBFFLAUUPO-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Dihydropyranones |
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Alternative Parents | |
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Substituents | - Dihydropyranone
- Dicarboxylic acid or derivatives
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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