| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 04:17:03 UTC |
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| Updated at | 2022-04-28 04:17:03 UTC |
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| NP-MRD ID | NP0058991 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1R*,3E,7E,11R*)-(+)-5,5,8-Trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carboxaldehyde |
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| Description | (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]Dodeca-3,7-diene-1-carbaldehyde belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). (1R*,3E,7E,11R*)-(+)-5,5,8-Trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carboxaldehyde is found in Lychnophora columnaris. Based on a literature review very few articles have been published on (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]Dodeca-3,7-diene-1-carbaldehyde. |
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| Structure | C\C1=C/CC(C)(C)\C=C\C[C@]2(O[C@@H]2CC1)C=O InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H22O2 |
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| Average Mass | 234.3390 Da |
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| Monoisotopic Mass | 234.16198 Da |
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| IUPAC Name | (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde |
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| Traditional Name | (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | C\C1=C/CC(C)(C)\C=C\C[C@]2(O[C@@H]2CC1)C=O |
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| InChI Identifier | InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1 |
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| InChI Key | VVWHSNOLOHXZLS-NLWJVXMGSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Lychnophora columnaris | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Epoxides |
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| Sub Class | Not Available |
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| Direct Parent | Epoxides |
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| Alternative Parents | |
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| Substituents | - Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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