| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 22:15:30 UTC |
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| Updated at | 2022-09-04 22:15:30 UTC |
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| NP-MRD ID | NP0202930 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-[1-(4,4,7a-trimethyl-hexahydro-1h-inden-1-yl)ethenyl]-5-oxo-tetrahydro-2h-furo[2,3-b]furan-2-yl acetate |
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| Description | 3-[1-(4,4,7A-trimethyl-octahydro-1H-inden-1-yl)ethenyl]-5-oxo-hexahydrofuro[2,3-b]furan-2-yl acetate 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. 3-[1-(4,4,7a-trimethyl-hexahydro-1h-inden-1-yl)ethenyl]-5-oxo-tetrahydro-2h-furo[2,3-b]furan-2-yl acetate is found in Felimida norrisi. 3-[1-(4,4,7A-trimethyl-octahydro-1H-inden-1-yl)ethenyl]-5-oxo-hexahydrofuro[2,3-b]furan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)OC1OC2OC(=O)CC2C1C(=C)C1CCC2C1(C)CCCC2(C)C InChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3 |
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| Synonyms | | Value | Source |
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| 3-[1-(4,4,7a-Trimethyl-octahydro-1H-inden-1-yl)ethenyl]-5-oxo-hexahydrofuro[2,3-b]furan-2-yl acetic acid | Generator |
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| Chemical Formula | C22H32O5 |
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| Average Mass | 376.4930 Da |
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| Monoisotopic Mass | 376.22497 Da |
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| IUPAC Name | 3-[1-(4,4,7a-trimethyl-octahydro-1H-inden-1-yl)ethenyl]-5-oxo-hexahydrofuro[2,3-b]furan-2-yl acetate |
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| Traditional Name | 3-[1-(4,4,7a-trimethyl-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-tetrahydro-2H-furo[2,3-b]furan-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1OC2OC(=O)CC2C1C(=C)C1CCC2C1(C)CCCC2(C)C |
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| InChI Identifier | InChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3 |
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| InChI Key | RNRGYNNIISFTDF-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 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
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- 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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