Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 16:52:02 UTC |
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Updated at | 2022-09-02 16:52:03 UTC |
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NP-MRD ID | NP0159157 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]dec-4-en-7-yl}methyl acetate |
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Description | {10-Hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]Dec-4-en-7-yl}methyl acetate belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. {10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]dec-4-en-7-yl}methyl acetate is found in Pleotrichocladium opacum. {10-Hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]Dec-4-en-7-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C=CC2OC3(C)OC2C1(COC(C)=O)C3O InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3 |
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Synonyms | Value | Source |
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{10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0,]dec-4-en-7-yl}methyl acetic acid | Generator | {10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]dec-4-en-7-yl}methyl acetic acid | Generator |
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Chemical Formula | C13H18O5 |
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Average Mass | 254.2820 Da |
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Monoisotopic Mass | 254.11542 Da |
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IUPAC Name | {10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]dec-4-en-7-yl}methyl acetate |
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Traditional Name | {10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.0³,⁸]dec-4-en-7-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C=CC2OC3(C)OC2C1(COC(C)=O)C3O |
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InChI Identifier | InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3 |
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InChI Key | OORYNKYVIJUTKH-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Oxane
- Tetrahydrofuran
- Meta-dioxolane
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- 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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