Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:17:20 UTC |
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Updated at | 2022-09-07 06:17:20 UTC |
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NP-MRD ID | NP0245267 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4e,5s,5's)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-oxan]-5'-yl acetate |
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Description | (1R,2S,4E,5S,5'S)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]Hexane-2,2'-oxane]-5'-yl acetate belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. (1r,2s,4e,5s,5's)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-oxan]-5'-yl acetate is found in Chrysanthemum maximowiczii. Based on a literature review very few articles have been published on (1R,2S,4E,5S,5'S)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]Hexane-2,2'-oxane]-5'-yl acetate. |
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Structure | CC#CC#C\C=C1\O[C@@]2(CC[C@@H](CO2)OC(C)=O)[C@@H]2O[C@H]12 InChI=1S/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16-/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,4E,5S,5's)-4-(Hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-oxane]-5'-yl acetic acid | Generator |
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Chemical Formula | C16H16O5 |
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Average Mass | 288.2990 Da |
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Monoisotopic Mass | 288.09977 Da |
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IUPAC Name | (1R,2S,4E,5S,5'S)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-oxane]-5'-yl acetate |
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Traditional Name | (1R,2S,4E,5S,5'S)-4-(hexa-2,4-diyn-1-ylidene)-3,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-oxane]-5'-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC#CC#C\C=C1\O[C@@]2(CC[C@@H](CO2)OC(C)=O)[C@@H]2O[C@H]12 |
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InChI Identifier | InChI=1S/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16-/m0/s1 |
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InChI Key | ZDCLDOZKWHHBMR-NVVYVOQWSA-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Oxane
- Para-dioxane
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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