| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 05:48:14 UTC |
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| Updated at | 2022-09-05 05:48:14 UTC |
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| NP-MRD ID | NP0208699 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-[7-(acetyloxy)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate |
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| Description | 4-[7-(Acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. 4-[7-(acetyloxy)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate is found in Tephrosia purpurea. Based on a literature review very few articles have been published on 4-[7-(acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate. |
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| Structure | CC(=O)OC1C(COC1(C)C)C1=C2OC(CC(=O)C2=CC=C1OC(C)=O)C1=CC=CC=C1 InChI=1S/C25H26O7/c1-14(26)30-20-11-10-17-19(28)12-21(16-8-6-5-7-9-16)32-23(17)22(20)18-13-29-25(3,4)24(18)31-15(2)27/h5-11,18,21,24H,12-13H2,1-4H3 |
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| Synonyms | | Value | Source |
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| 4-[7-(Acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetic acid | Generator |
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| Chemical Formula | C25H26O7 |
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| Average Mass | 438.4760 Da |
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| Monoisotopic Mass | 438.16785 Da |
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| IUPAC Name | 4-[7-(acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate |
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| Traditional Name | 4-[7-(acetyloxy)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-8-yl]-2,2-dimethyloxolan-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1C(COC1(C)C)C1=C2OC(CC(=O)C2=CC=C1OC(C)=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C25H26O7/c1-14(26)30-20-11-10-17-19(28)12-21(16-8-6-5-7-9-16)32-23(17)22(20)18-13-29-25(3,4)24(18)31-15(2)27/h5-11,18,21,24H,12-13H2,1-4H3 |
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| InChI Key | CDLPGZBOFRAGTK-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 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Flavans |
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| Direct Parent | 8-prenylated flavanones |
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| Alternative Parents | |
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| Substituents | - 8-prenylated flavanone
- Flavanone
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Tetrahydrofuran
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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