Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 04:10:39 UTC |
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Updated at | 2022-09-11 04:10:39 UTC |
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NP-MRD ID | NP0309522 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5-[(acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl}methyl acetate |
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Description | {5-[(Acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methyl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on {5-[(acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methyl acetate. |
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Structure | COC1CC(CCC2(C)C(C)CCC3(COC(C)=O)C2CCC=C3COC(C)=O)CO1 InChI=1S/C25H40O6/c1-17-9-12-25(16-31-19(3)27)21(15-29-18(2)26)7-6-8-22(25)24(17,4)11-10-20-13-23(28-5)30-14-20/h7,17,20,22-23H,6,8-16H2,1-5H3 |
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Synonyms | Value | Source |
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{5-[(acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methyl acetic acid | Generator |
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Chemical Formula | C25H40O6 |
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Average Mass | 436.5890 Da |
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Monoisotopic Mass | 436.28249 Da |
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IUPAC Name | {5-[(acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methyl acetate |
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Traditional Name | {5-[(acetyloxy)methyl]-1-[2-(5-methoxyoxolan-3-yl)ethyl]-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1CC(CCC2(C)C(C)CCC3(COC(C)=O)C2CCC=C3COC(C)=O)CO1 |
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InChI Identifier | InChI=1S/C25H40O6/c1-17-9-12-25(16-31-19(3)27)21(15-29-18(2)26)7-6-8-22(25)24(17,4)11-10-20-13-23(28-5)30-14-20/h7,17,20,22-23H,6,8-16H2,1-5H3 |
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InChI Key | PUPLZFXCMMDGOD-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 |
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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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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