Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:11:32 UTC |
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Updated at | 2022-09-07 21:11:32 UTC |
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NP-MRD ID | NP0256384 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-oxo-3-(1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl)-tetrahydro-2h-furo[2,3-b]furan-2-yl acetate |
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Description | 5-Oxo-3-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)-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. 5-oxo-3-(1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl)-tetrahydro-2h-furo[2,3-b]furan-2-yl acetate is found in Felimida macfarlandi. 5-Oxo-3-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)-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 | CC1C2=CCCC(C)(C)C2CCC1(C)C1C2CC(=O)OC2OC1OC(C)=O InChI=1S/C22H32O5/c1-12-14-7-6-9-21(3,4)16(14)8-10-22(12,5)18-15-11-17(24)26-19(15)27-20(18)25-13(2)23/h7,12,15-16,18-20H,6,8-11H2,1-5H3 |
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Synonyms | Value | Source |
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5-oxo-3-(1,2,5,5-Tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)-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 | 5-oxo-3-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)-hexahydrofuro[2,3-b]furan-2-yl acetate |
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Traditional Name | 5-oxo-3-(1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl)-tetrahydro-2H-furo[2,3-b]furan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C2=CCCC(C)(C)C2CCC1(C)C1C2CC(=O)OC2OC1OC(C)=O |
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InChI Identifier | InChI=1S/C22H32O5/c1-12-14-7-6-9-21(3,4)16(14)8-10-22(12,5)18-15-11-17(24)26-19(15)27-20(18)25-13(2)23/h7,12,15-16,18-20H,6,8-11H2,1-5H3 |
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InChI Key | VBKKDDNQMXQEGC-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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