Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 04:21:25 UTC |
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Updated at | 2022-09-05 04:21:25 UTC |
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NP-MRD ID | NP0207660 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r,13r)-4-isopropyl-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one |
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Description | (4R,13R)-11-methyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(16),5,7,10-tetraen-15-one belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (4r,13r)-4-isopropyl-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one is found in Croton gratissimus. Based on a literature review very few articles have been published on (4R,13R)-11-methyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(16),5,7,10-tetraen-15-one. |
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Structure | CC(C)[C@H]1CCC2=C[C@@H](CC(C)=CCC=CC=C1)OC2=O InChI=1S/C19H26O2/c1-14(2)16-9-7-5-4-6-8-15(3)12-18-13-17(11-10-16)19(20)21-18/h4-5,7-9,13-14,16,18H,6,10-12H2,1-3H3/t16-,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H26O2 |
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Average Mass | 286.4150 Da |
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Monoisotopic Mass | 286.19328 Da |
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IUPAC Name | (4R,13R)-11-methyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one |
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Traditional Name | (4R,13R)-4-isopropyl-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1CCC2=C[C@@H](CC(C)=CCC=CC=C1)OC2=O |
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InChI Identifier | InChI=1S/C19H26O2/c1-14(2)16-9-7-5-4-6-8-15(3)12-18-13-17(11-10-16)19(20)21-18/h4-5,7-9,13-14,16,18H,6,10-12H2,1-3H3/t16-,18-/m1/s1 |
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InChI Key | XGOUVUGDMGCMPG-SJLPKXTDSA-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- 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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