Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 00:52:05 UTC |
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Updated at | 2022-09-05 00:52:05 UTC |
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NP-MRD ID | NP0205043 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
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Description | Methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate. |
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Structure | COC(=O)C1(CC2=CC(CC=C(C)C)=C(O)C(OC)=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1 InChI=1S/C25H26O8/c1-14(2)5-6-17-11-15(12-19(31-3)21(17)27)13-25(24(30)32-4)20(22(28)23(29)33-25)16-7-9-18(26)10-8-16/h5,7-12,26-28H,6,13H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid | Generator |
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Chemical Formula | C25H26O8 |
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Average Mass | 454.4750 Da |
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Monoisotopic Mass | 454.16277 Da |
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IUPAC Name | methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate |
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Traditional Name | methyl 4-hydroxy-2-{[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(CC2=CC(CC=C(C)C)=C(O)C(OC)=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C25H26O8/c1-14(2)5-6-17-11-15(12-19(31-3)21(17)27)13-25(24(30)32-4)20(22(28)23(29)33-25)16-7-9-18(26)10-8-16/h5,7-12,26-28H,6,13H2,1-4H3 |
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InChI Key | UUJQXWCJZMPOBC-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Dicarboxylic acid or derivatives
- 2-furanone
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Enol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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