Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 12:46:05 UTC |
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Updated at | 2022-09-09 12:46:05 UTC |
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NP-MRD ID | NP0284864 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5s,6s,7r,8s)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-2h-1,3-benzodioxol-5-yl)-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
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Description | (1S,5R,8S)-3,5-Dimethoxy-7alpha-methyl-1-(2-propenyl)-8-hydroxy-6beta-(7-methoxy-1,3-benzodioxol-5-yl)bicyclo[3.2.1]Oct-2-en-4-one 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. (1r,5s,6s,7r,8s)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-2h-1,3-benzodioxol-5-yl)-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one is found in Ocotea porosa. Based on a literature review very few articles have been published on (1S,5R,8S)-3,5-Dimethoxy-7alpha-methyl-1-(2-propenyl)-8-hydroxy-6beta-(7-methoxy-1,3-benzodioxol-5-yl)bicyclo[3.2.1]Oct-2-en-4-one. |
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Structure | COC1=C2OCOC2=CC(=C1)[C@H]1[C@H](C)[C@@]2(CC=C)C=C(OC)C(=O)[C@]1(OC)[C@H]2O InChI=1S/C22H26O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-10,12,17,20,24H,1,7,11H2,2-5H3/t12-,17+,20-,21+,22-/m0/s1 |
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Synonyms | Value | Source |
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(1S,5R,8S)-3,5-Dimethoxy-7a-methyl-1-(2-propenyl)-8-hydroxy-6b-(7-methoxy-1,3-benzodioxol-5-yl)bicyclo[3.2.1]oct-2-en-4-one | Generator | (1S,5R,8S)-3,5-Dimethoxy-7α-methyl-1-(2-propenyl)-8-hydroxy-6β-(7-methoxy-1,3-benzodioxol-5-yl)bicyclo[3.2.1]oct-2-en-4-one | Generator |
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Chemical Formula | C22H26O7 |
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Average Mass | 402.4430 Da |
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Monoisotopic Mass | 402.16785 Da |
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IUPAC Name | (1R,5S,6S,7R,8S)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
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Traditional Name | (1R,5S,6S,7R,8S)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC(=C1)[C@H]1[C@H](C)[C@@]2(CC=C)C=C(OC)C(=O)[C@]1(OC)[C@H]2O |
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InChI Identifier | InChI=1S/C22H26O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-10,12,17,20,24H,1,7,11H2,2-5H3/t12-,17+,20-,21+,22-/m0/s1 |
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InChI Key | LIMAHKTZLOPDFY-AVIPBUDFSA-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
- Anisole
- Alkyl aryl ether
- Cyclohexenone
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Dialkyl ether
- Ether
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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