Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:39:02 UTC |
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Updated at | 2022-09-11 03:39:02 UTC |
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NP-MRD ID | NP0309210 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,5s,6s,7s,8s)-6-(2h-1,3-benzodioxol-5-yl)-3-methoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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Description | Acetic acid (1S,5S,6S,7S,8S)-3-methoxy-1-(2-propenyl)-7-methyl-6-(1,3-benzodioxol-5-yl)-4-oxobicyclo[3.2.1]Oct-2-en-8-yl ester belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (1s,5s,6s,7s,8s)-6-(2h-1,3-benzodioxol-5-yl)-3-methoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate is found in Ocotea porosa. Based on a literature review very few articles have been published on Acetic acid (1S,5S,6S,7S,8S)-3-methoxy-1-(2-propenyl)-7-methyl-6-(1,3-benzodioxol-5-yl)-4-oxobicyclo[3.2.1]Oct-2-en-8-yl ester. |
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Structure | COC1=C[C@]2(CC=C)[C@@H](C)[C@@H]([C@@H]([C@@H]2OC(C)=O)C1=O)C1=CC=C2OCOC2=C1 InChI=1S/C22H24O6/c1-5-8-22-10-17(25-4)20(24)19(21(22)28-13(3)23)18(12(22)2)14-6-7-15-16(9-14)27-11-26-15/h5-7,9-10,12,18-19,21H,1,8,11H2,2-4H3/t12-,18+,19+,21-,22+/m0/s1 |
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Synonyms | Value | Source |
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Acetate (1S,5S,6S,7S,8S)-3-methoxy-1-(2-propenyl)-7-methyl-6-(1,3-benzodioxol-5-yl)-4-oxobicyclo[3.2.1]oct-2-en-8-yl ester | Generator |
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Chemical Formula | C22H24O6 |
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Average Mass | 384.4280 Da |
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Monoisotopic Mass | 384.15729 Da |
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IUPAC Name | (1S,5S,6S,7S,8S)-6-(2H-1,3-benzodioxol-5-yl)-3-methoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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Traditional Name | (1S,5S,6S,7S,8S)-6-(2H-1,3-benzodioxol-5-yl)-3-methoxy-7-methyl-4-oxo-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C[C@]2(CC=C)[C@@H](C)[C@@H]([C@@H]([C@@H]2OC(C)=O)C1=O)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C22H24O6/c1-5-8-22-10-17(25-4)20(24)19(21(22)28-13(3)23)18(12(22)2)14-6-7-15-16(9-14)27-11-26-15/h5-7,9-10,12,18-19,21H,1,8,11H2,2-4H3/t12-,18+,19+,21-,22+/m0/s1 |
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InChI Key | OLEWIVTYEADTEE-HZEQJUAISA-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Cyclohexenone
- Benzenoid
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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