| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 02:47:34 UTC |
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| Updated at | 2022-09-08 02:47:34 UTC |
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| NP-MRD ID | NP0260585 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-[3,5-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-2h-1-benzofuran-6-yl]ethanone |
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| Description | 1-[3,5-Dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. 1-[3,5-Dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)C1=CC2=C(C=C1O)C(O)(CO2)C(=C)CO InChI=1S/C13H14O5/c1-7(5-14)13(17)6-18-12-3-9(8(2)15)11(16)4-10(12)13/h3-4,14,16-17H,1,5-6H2,2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H14O5 |
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| Average Mass | 250.2500 Da |
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| Monoisotopic Mass | 250.08412 Da |
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| IUPAC Name | 1-[3,5-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-6-yl]ethan-1-one |
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| Traditional Name | 1-[3,5-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-2H-1-benzofuran-6-yl]ethanone |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)C1=CC2=C(C=C1O)C(O)(CO2)C(=C)CO |
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| InChI Identifier | InChI=1S/C13H14O5/c1-7(5-14)13(17)6-18-12-3-9(8(2)15)11(16)4-10(12)13/h3-4,14,16-17H,1,5-6H2,2H3 |
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| InChI Key | MLSNTSVOEPOVLB-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. |
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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 | Acetophenones |
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| Direct Parent | Acetophenones |
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| Alternative Parents | |
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| Substituents | - Acetophenone
- Coumaran
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Alcohol
- Organic oxide
- 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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