Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 21:58:38 UTC |
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Updated at | 2022-09-09 21:58:39 UTC |
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NP-MRD ID | NP0291036 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)furan-2-one |
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Description | 3-[(4-Hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)furan-2-one is found in Enhygromyxa salina. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on 3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)-2,5-dihydrofuran-2-one (PMID: 36115691) (PMID: 36115690) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692) (PMID: 36115689). |
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Structure | CC(C)CC1=C(CC2=CC=C(O)C=C2)C(=O)OC1=CC1=CC=CC=C1 InChI=1S/C22H22O3/c1-15(2)12-19-20(13-17-8-10-18(23)11-9-17)22(24)25-21(19)14-16-6-4-3-5-7-16/h3-11,14-15,23H,12-13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O3 |
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Average Mass | 334.4150 Da |
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Monoisotopic Mass | 334.15689 Da |
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IUPAC Name | 3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)-2,5-dihydrofuran-2-one |
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Traditional Name | 3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-5-(phenylmethylidene)furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1=C(CC2=CC=C(O)C=C2)C(=O)OC1=CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C22H22O3/c1-15(2)12-19-20(13-17-8-10-18(23)11-9-17)22(24)25-21(19)14-16-6-4-3-5-7-16/h3-11,14-15,23H,12-13H2,1-2H3 |
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InChI Key | YUGFTSVFLSISPM-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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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 | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- 2-furanone
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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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