| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:02:21 UTC |
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| Updated at | 2021-07-15 17:21:15 UTC |
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| NP-MRD ID | NP0015906 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 11,12-epoxy-5,6-seco-1,6(13)-tremuladien-5,12-olide |
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| Provided By | NPAtlas |
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| Description | (3AS,6aS)-4-[(2R)-2-ethenyl-4,4-dimethylcyclopentylidene]-hexahydrofuro[2,3-b]furan-2-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 11,12-epoxy-5,6-seco-1,6(13)-tremuladien-5,12-olide is found in Colletotrichum and Colletotrichum truncatum. 11,12-epoxy-5,6-seco-1,6(13)-tremuladien-5,12-olide was first documented in 2017 (PMID: 27892688). Based on a literature review very few articles have been published on (3aS,6aS)-4-[(2R)-2-ethenyl-4,4-dimethylcyclopentylidene]-hexahydrofuro[2,3-b]furan-2-one. |
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| Structure | [H]C([H])=C([H])[C@]1([H])\C(=C2\C([H])([H])O[C@@]3([H])OC(=O)C([H])([H])[C@@]23[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] InChI=1S/C15H20O3/c1-4-9-6-15(2,3)7-11(9)12-8-17-14-10(12)5-13(16)18-14/h4,9-10,14H,1,5-8H2,2-3H3/b12-11-/t9-,10-,14-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H20O3 |
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| Average Mass | 248.3220 Da |
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| Monoisotopic Mass | 248.14124 Da |
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| IUPAC Name | (3aS,6aS)-4-[(1E,2R)-2-ethenyl-4,4-dimethylcyclopentylidene]-hexahydrofuro[2,3-b]furan-2-one |
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| Traditional Name | (3aS,6aS)-4-[(1E,2R)-2-ethenyl-4,4-dimethylcyclopentylidene]-tetrahydrofuro[2,3-b]furan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)C[C@H](C=C)C(C1)=C1CO[C@H]2OC(=O)C[C@@H]12 |
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| InChI Identifier | InChI=1S/C15H20O3/c1-4-9-6-15(2,3)7-11(9)12-8-17-14-10(12)5-13(16)18-14/h4,9-10,14H,1,5-8H2,2-3H3/t9-,10-,14-/m0/s1 |
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| InChI Key | PNOOHEYPHBCQQK-BHDSKKPTSA-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furofurans |
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| Sub Class | Not Available |
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| Direct Parent | Furofurans |
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| Alternative Parents | |
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| Substituents | - Furofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- 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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