| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:05:10 UTC |
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| Updated at | 2022-09-12 14:05:10 UTC |
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| NP-MRD ID | NP0329571 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate |
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| Description | Methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate is found in Adenocarpus foliolosus. Methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COCC1=C(O)C=C(C)C=C1OC1=C(C)C(C(=O)OC)=C(O)C(C)=C1O InChI=1S/C19H22O7/c1-9-6-13(20)12(8-24-4)14(7-9)26-18-10(2)15(19(23)25-5)16(21)11(3)17(18)22/h6-7,20-22H,8H2,1-5H3 |
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| Synonyms | | Value | Source |
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| Methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoic acid | Generator |
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| Chemical Formula | C19H22O7 |
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| Average Mass | 362.3780 Da |
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| Monoisotopic Mass | 362.13655 Da |
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| IUPAC Name | methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate |
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| Traditional Name | methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | COCC1=C(O)C=C(C)C=C1OC1=C(C)C(C(=O)OC)=C(O)C(C)=C1O |
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| InChI Identifier | InChI=1S/C19H22O7/c1-9-6-13(20)12(8-24-4)14(7-9)26-18-10(2)15(19(23)25-5)16(21)11(3)17(18)22/h6-7,20-22H,8H2,1-5H3 |
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| InChI Key | HIIMSMBCINXEDY-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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Diphenylethers |
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| Direct Parent | Diphenylethers |
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| Alternative Parents | |
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| Substituents | - Diphenylether
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Diaryl ether
- Dihydroxybenzoic acid
- Benzoate ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzylether
- Xylenol
- P-xylenol
- Benzoyl
- Phenoxy compound
- P-xylene
- Resorcinol
- Phenol ether
- O-cresol
- Xylene
- M-cresol
- Toluene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Ether
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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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