Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 04:15:42 UTC |
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Updated at | 2022-09-04 04:15:42 UTC |
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NP-MRD ID | NP0188003 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2s,5s,7s,9r,11s,13r)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl]acetic acid |
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Description | 2-[(1R,2S,5S,7S,9R,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl]acetic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2-[(1R,2S,5S,7S,9R,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl]acetic acid. |
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Structure | CC(=O)O[C@H]1C[C@H]2O[C@@]3(C)O[C@@](C)(CC[C@H]3[C@@]2(C)[C@H](CC(O)=O)C1(C)C)C=C InChI=1S/C22H34O6/c1-8-20(5)10-9-14-21(6)15(11-18(24)25)19(3,4)16(26-13(2)23)12-17(21)27-22(14,7)28-20/h8,14-17H,1,9-12H2,2-7H3,(H,24,25)/t14-,15+,16-,17+,20+,21-,22-/m0/s1 |
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Synonyms | Value | Source |
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2-[(1R,2S,5S,7S,9R,11S,13R)-11-(Acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0,]tridecan-13-yl]acetate | Generator |
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Chemical Formula | C22H34O6 |
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Average Mass | 394.5080 Da |
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Monoisotopic Mass | 394.23554 Da |
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IUPAC Name | 2-[(1R,2S,5S,7S,9R,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl]acetic acid |
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Traditional Name | [(1R,2S,5S,7S,9R,11S,13R)-11-(acetyloxy)-5-ethenyl-1,5,7,12,12-pentamethyl-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@H]2O[C@@]3(C)O[C@@](C)(CC[C@H]3[C@@]2(C)[C@H](CC(O)=O)C1(C)C)C=C |
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InChI Identifier | InChI=1S/C22H34O6/c1-8-20(5)10-9-14-21(6)15(11-18(24)25)19(3,4)16(26-13(2)23)12-17(21)27-22(14,7)28-20/h8,14-17H,1,9-12H2,2-7H3,(H,24,25)/t14-,15+,16-,17+,20+,21-,22-/m0/s1 |
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InChI Key | LIUXSZOGZQFTBQ-UQGZFLDPSA-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furopyrans |
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Sub Class | Not Available |
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Direct Parent | Furopyrans |
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Alternative Parents | |
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Substituents | - Furopyran
- Ketal
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Furan
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- 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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