| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 22:19:37 UTC |
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| Updated at | 2022-09-08 22:19:37 UTC |
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| NP-MRD ID | NP0274806 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,3z,6r,7r)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2h-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid |
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| Description | 15-Oxo-14,16H-strictic acid belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (1e,3z,6r,7r)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2h-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid was first documented in 2015 (PMID: 26214873). Based on a literature review very few articles have been published on 15-Oxo-14,16H-strictic acid. |
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| Structure | C[C@@H]1CCC(=C)\C(=C/C=C\C[C@@]1(C)CCC1=CC(=O)OC1)C(O)=O InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,10-5-4-6-17(14)19(22)23)11-9-16-12-18(21)24-13-16/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,23)/b5-4-,17-6+/t15-,20+/m1/s1 |
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| Synonyms | | Value | Source |
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| 15-oxo-14,16H-Strictate | Generator |
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| Chemical Formula | C20H26O4 |
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| Average Mass | 330.4240 Da |
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| Monoisotopic Mass | 330.18311 Da |
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| IUPAC Name | (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid |
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| Traditional Name | (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CCC(=C)\C(=C/C=C\C[C@@]1(C)CCC1=CC(=O)OC1)C(O)=O |
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| InChI Identifier | InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,10-5-4-6-17(14)19(22)23)11-9-16-12-18(21)24-13-16/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,23)/b5-4-,17-6+/t15-,20+/m1/s1 |
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| InChI Key | CATZMOCHWKLNEK-YXELQZNGSA-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 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 | - Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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