Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 01:38:19 UTC |
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Updated at | 2022-09-06 01:38:19 UTC |
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NP-MRD ID | NP0223520 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6,8a-trimethyl-5-[2-(2-oxo-5h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl}methyl acetate |
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Description | {5,6,8A-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. {5,6,8a-trimethyl-5-[2-(2-oxo-5h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl}methyl acetate is found in Baccharis incarum. Based on a literature review very few articles have been published on {5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl acetate. |
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Structure | CC1CCC2(C)C(CCC=C2COC(C)=O)C1(C)CCC1=CCOC1=O InChI=1S/C22H32O4/c1-15-8-11-22(4)18(14-26-16(2)23)6-5-7-19(22)21(15,3)12-9-17-10-13-25-20(17)24/h6,10,15,19H,5,7-9,11-14H2,1-4H3 |
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Synonyms | Value | Source |
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{5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H32O4 |
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Average Mass | 360.4940 Da |
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Monoisotopic Mass | 360.23006 Da |
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IUPAC Name | {5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl acetate |
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Traditional Name | {5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)C(CCC=C2COC(C)=O)C1(C)CCC1=CCOC1=O |
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InChI Identifier | InChI=1S/C22H32O4/c1-15-8-11-22(4)18(14-26-16(2)23)6-5-7-19(22)21(15,3)12-9-17-10-13-25-20(17)24/h6,10,15,19H,5,7-9,11-14H2,1-4H3 |
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InChI Key | HDXWELYONRXJIT-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone 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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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