Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:10:45 UTC |
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Updated at | 2022-09-04 00:10:45 UTC |
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NP-MRD ID | NP0184921 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (3s)-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carboxylate |
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Description | Methyl (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. methyl (3s)-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carboxylate is found in Piper dilatatum. Based on a literature review very few articles have been published on methyl (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate. |
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Structure | COC(=O)C1=CC=C2OC(C)(C)[C@@H](O)CC2=C1 InChI=1S/C13H16O4/c1-13(2)11(14)7-9-6-8(12(15)16-3)4-5-10(9)17-13/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid | Generator |
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Chemical Formula | C13H16O4 |
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Average Mass | 236.2670 Da |
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Monoisotopic Mass | 236.10486 Da |
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IUPAC Name | methyl (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate |
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Traditional Name | methyl (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC=C2OC(C)(C)[C@@H](O)CC2=C1 |
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InChI Identifier | InChI=1S/C13H16O4/c1-13(2)11(14)7-9-6-8(12(15)16-3)4-5-10(9)17-13/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1 |
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InChI Key | WTVSCXNJRUXNLO-NSHDSACASA-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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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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 | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- Alkyl aryl ether
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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