Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 05:59:52 UTC |
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Updated at | 2022-09-12 05:59:52 UTC |
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NP-MRD ID | NP0325323 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-oxo-8-(1,4,4-trimethyl-8-methylidene-hexahydro-2h-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate |
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Description | 3-Oxo-8-(1,4,4-trimethyl-8-methylidene-decahydroazulen-1-yl)-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 3-Oxo-8-(1,4,4-trimethyl-8-methylidene-decahydroazulen-1-yl)-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1OC2OC(=O)CC1C2C1(C)CCC2C1C(=C)CCCC2(C)C InChI=1S/C22H32O5/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)26-20(18)27-19(14)25-13(2)23/h14-15,17-20H,1,6-11H2,2-5H3 |
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Synonyms | Value | Source |
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3-oxo-8-(1,4,4-Trimethyl-8-methylidene-decahydroazulen-1-yl)-2,7-dioxabicyclo[3.2.1]octan-6-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 | 3-oxo-8-(1,4,4-trimethyl-8-methylidene-decahydroazulen-1-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate |
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Traditional Name | 3-oxo-8-(1,4,4-trimethyl-8-methylidene-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1OC2OC(=O)CC1C2C1(C)CCC2C1C(=C)CCCC2(C)C |
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InChI Identifier | InChI=1S/C22H32O5/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)26-20(18)27-19(14)25-13(2)23/h14-15,17-20H,1,6-11H2,2-5H3 |
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InChI Key | KUMXKDACHVUJFQ-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- 11-noriridane monoterpenoid
- Monoterpenoid
- 1,3-dioxepane
- Delta valerolactone
- Dioxepane
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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