Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:07:16 UTC |
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Updated at | 2022-09-12 11:07:16 UTC |
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NP-MRD ID | NP0328028 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,3ar,4r)-1,3-dimethoxy-7-methyl-4-[(2s)-6-methylhept-5-en-2-yl]-1h,3h,3ah,4h,5h,6h,9h-cyclonona[c]furan |
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Description | (1R,3R,3aR,4R)-1,3-dimethoxy-7-methyl-4-[(2S)-6-methylhept-5-en-2-yl]-1H,3H,3aH,4H,5H,6H,9H-cyclonona[c]furan belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on (1R,3R,3aR,4R)-1,3-dimethoxy-7-methyl-4-[(2S)-6-methylhept-5-en-2-yl]-1H,3H,3aH,4H,5H,6H,9H-cyclonona[c]furan. |
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Structure | CO[C@@H]1O[C@@H](OC)\C2=C\C\C=C(C)\CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]12 InChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-14-13-16(3)10-8-12-19-20(18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20+,21+,22+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H36O3 |
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Average Mass | 348.5270 Da |
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Monoisotopic Mass | 348.26645 Da |
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IUPAC Name | (1R,3R,3aR,4R)-1,3-dimethoxy-7-methyl-4-[(2S)-6-methylhept-5-en-2-yl]-1H,3H,3aH,4H,5H,6H,9H-cyclonona[c]furan |
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Traditional Name | (1R,3R,3aR,4R)-1,3-dimethoxy-7-methyl-4-[(2S)-6-methylhept-5-en-2-yl]-1H,3H,3aH,4H,5H,6H,9H-cyclonona[c]furan |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1O[C@@H](OC)\C2=C\C\C=C(C)\CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]12 |
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InChI Identifier | InChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-14-13-16(3)10-8-12-19-20(18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20+,21+,22+/m0/s1 |
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InChI Key | ZETHHMPKDUSZQQ-BOFFPQBCSA-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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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