Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:04:40 UTC |
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Updated at | 2022-09-07 20:04:40 UTC |
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NP-MRD ID | NP0255538 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl}ethyl acetate |
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Description | 2-(Furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-9-yl}ethyl acetate belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-(furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl}ethyl acetate is found in Cornutia pyramidata. 2-(Furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-9-yl}ethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC2OC(=O)C3CCCC(C23C)C1(C)C(OC(C)=O)C(=O)C1=COC=C1 InChI=1S/C22H28O6/c1-12-10-17-22(4)15(20(25)28-17)6-5-7-16(22)21(12,3)19(27-13(2)23)18(24)14-8-9-26-11-14/h8-9,11-12,15-17,19H,5-7,10H2,1-4H3 |
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Synonyms | Value | Source |
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2-(Furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0,]dodecan-9-yl}ethyl acetic acid | Generator | 2-(Furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl}ethyl acetic acid | Generator |
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Chemical Formula | C22H28O6 |
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Average Mass | 388.4600 Da |
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Monoisotopic Mass | 388.18859 Da |
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IUPAC Name | 2-(furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl}ethyl acetate |
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Traditional Name | 2-(furan-3-yl)-2-oxo-1-{9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl}ethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC2OC(=O)C3CCCC(C23C)C1(C)C(OC(C)=O)C(=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C22H28O6/c1-12-10-17-22(4)15(20(25)28-17)6-5-7-16(22)21(12,3)19(27-13(2)23)18(24)14-8-9-26-11-14/h8-9,11-12,15-17,19H,5-7,10H2,1-4H3 |
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InChI Key | GZALYABYTBSTNG-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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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 | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Alpha-acyloxy ketone
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Tetrahydrofuran
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxide
- 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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