Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 02:04:10 UTC |
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Updated at | 2022-09-08 02:04:10 UTC |
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NP-MRD ID | NP0260024 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [2-ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-hexahydro-1-benzopyran-5-yl]acetic acid |
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Description | 2-[2-Ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-5-yl]acetic acid belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. [2-ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-hexahydro-1-benzopyran-5-yl]acetic acid is found in Excoecaria agallocha. 2-[2-Ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-5-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(C)(C)C1CCC2(C)OC(C)(CCC2C1(C)CC(O)=O)C=C InChI=1S/C21H34O5/c1-8-19(4)11-9-15-20(5,13-16(22)23)14(10-12-21(15,6)26-19)18(2,3)17(24)25-7/h8,14-15H,1,9-13H2,2-7H3,(H,22,23) |
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Synonyms | Value | Source |
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2-[2-Ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-5-yl]acetate | Generator |
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Chemical Formula | C21H34O5 |
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Average Mass | 366.4980 Da |
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Monoisotopic Mass | 366.24062 Da |
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IUPAC Name | 2-[2-ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-5-yl]acetic acid |
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Traditional Name | [2-ethenyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5,8a-trimethyl-hexahydro-1-benzopyran-5-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)(C)C1CCC2(C)OC(C)(CCC2C1(C)CC(O)=O)C=C |
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InChI Identifier | InChI=1S/C21H34O5/c1-8-19(4)11-9-15-20(5,13-16(22)23)14(10-12-21(15,6)26-19)18(2,3)17(24)25-7/h8,14-15H,1,9-13H2,2-7H3,(H,22,23) |
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InChI Key | CHEGJYHNAVXFGQ-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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Benzopyran
- Dicarboxylic acid or derivatives
- Oxane
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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