Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 19:41:52 UTC |
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Updated at | 2022-09-09 19:41:52 UTC |
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NP-MRD ID | NP0289487 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5r)-3-hydroxy-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-4-(4-hydroxyphenyl)-5h-furan-2-one |
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Description | (5R)-3-hydroxy-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-4-(4-hydroxyphenyl)-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. Based on a literature review very few articles have been published on (5R)-3-hydroxy-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one. |
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Structure | CC(C)=CCC1=CC(C[C@H]2OC(=O)C(O)=C2C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C22H22O5/c1-13(2)3-5-16-11-14(4-10-18(16)24)12-19-20(21(25)22(26)27-19)15-6-8-17(23)9-7-15/h3-4,6-11,19,23-25H,5,12H2,1-2H3/t19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O5 |
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Average Mass | 366.4130 Da |
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Monoisotopic Mass | 366.14672 Da |
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IUPAC Name | (5R)-3-hydroxy-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one |
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Traditional Name | (5R)-3-hydroxy-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-4-(4-hydroxyphenyl)-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=CC(C[C@H]2OC(=O)C(O)=C2C2=CC=C(O)C=C2)=CC=C1O |
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InChI Identifier | InChI=1S/C22H22O5/c1-13(2)3-5-16-11-14(4-10-18(16)24)12-19-20(21(25)22(26)27-19)15-6-8-17(23)9-7-15/h3-4,6-11,19,23-25H,5,12H2,1-2H3/t19-/m1/s1 |
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InChI Key | SDUGYQDMSWYSGN-LJQANCHMSA-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 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
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Enol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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