Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 23:20:32 UTC |
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Updated at | 2022-09-05 23:20:33 UTC |
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NP-MRD ID | NP0221695 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl 2-methylprop-2-enoate |
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Description | 4-[(Acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]Tetradec-9-en-2-yl 2-methylprop-2-enoate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. 4-[(Acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]Tetradec-9-en-2-yl 2-methylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12CC(OC(=O)C(C)=C)C3C(OC(=O)C3=C)C=C(CO)CCC1O2 InChI=1S/C21H26O8/c1-11(2)19(24)28-16-8-21(10-26-13(4)23)17(29-21)6-5-14(9-22)7-15-18(16)12(3)20(25)27-15/h7,15-18,22H,1,3,5-6,8-10H2,2,4H3 |
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Synonyms | Value | Source |
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4-[(Acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0,]tetradec-9-en-2-yl 2-methylprop-2-enoic acid | Generator | 4-[(Acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl 2-methylprop-2-enoic acid | Generator |
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Chemical Formula | C21H26O8 |
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Average Mass | 406.4310 Da |
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Monoisotopic Mass | 406.16277 Da |
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IUPAC Name | 4-[(acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl 2-methylprop-2-enoate |
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Traditional Name | 4-[(acetyloxy)methyl]-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl 2-methylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12CC(OC(=O)C(C)=C)C3C(OC(=O)C3=C)C=C(CO)CCC1O2 |
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InChI Identifier | InChI=1S/C21H26O8/c1-11(2)19(24)28-16-8-21(10-26-13(4)23)17(29-21)6-5-14(9-22)7-15-18(16)12(3)20(25)27-15/h7,15-18,22H,1,3,5-6,8-10H2,2,4H3 |
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InChI Key | OYWLTVRYTDIQRM-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Germacranolides and derivatives |
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Alternative Parents | |
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Substituents | - Germacranolide
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- 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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