Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 23:52:25 UTC |
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Updated at | 2022-09-02 23:52:25 UTC |
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NP-MRD ID | NP0164896 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(3-formyl-2,4-dihydroxy-5,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
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Description | 3-Methoxy-4-(methoxycarbonyl)-2,5,6-trimethylphenyl 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. methyl 4-(3-formyl-2,4-dihydroxy-5,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate is found in Podostictina pickeringii. 3-Methoxy-4-(methoxycarbonyl)-2,5,6-trimethylphenyl 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(C=O)=C2O)C(C)=C1OC InChI=1S/C22H24O8/c1-9-11(3)17(24)14(8-23)18(25)15(9)22(27)30-19-12(4)10(2)16(21(26)29-7)20(28-6)13(19)5/h8,24-25H,1-7H3 |
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Synonyms | Value | Source |
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3-Methoxy-4-(methoxycarbonyl)-2,5,6-trimethylphenyl 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | methyl 4-(3-formyl-2,4-dihydroxy-5,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
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Traditional Name | methyl 4-(3-formyl-2,4-dihydroxy-5,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(C=O)=C2O)C(C)=C1OC |
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InChI Identifier | InChI=1S/C22H24O8/c1-9-11(3)17(24)14(8-23)18(25)15(9)22(27)30-19-12(4)10(2)16(21(26)29-7)20(28-6)13(19)5/h8,24-25H,1-7H3 |
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InChI Key | IYLZMLGKMBXQEG-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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Alpha-hydrogen aldehyde
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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