Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 11:26:19 UTC |
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Updated at | 2022-09-06 11:26:19 UTC |
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NP-MRD ID | NP0230851 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate |
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Description | {2-[4-(Acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. {2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate is found in Cryptomeria japonica. {2-[4-(Acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1OC(C)=O)C1OC2=CC=C(CCCOC(C)=O)C=C2C1COC(C)=O InChI=1S/C25H28O8/c1-15(26)30-11-5-6-18-7-9-22-20(12-18)21(14-31-16(2)27)25(33-22)19-8-10-23(32-17(3)28)24(13-19)29-4/h7-10,12-13,21,25H,5-6,11,14H2,1-4H3 |
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Synonyms | Value | Source |
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{2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C25H28O8 |
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Average Mass | 456.4910 Da |
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Monoisotopic Mass | 456.17842 Da |
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IUPAC Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate |
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Traditional Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3-(acetyloxy)propyl]-2,3-dihydro-1-benzofuran-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1OC(C)=O)C1OC2=CC=C(CCCOC(C)=O)C=C2C1COC(C)=O |
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InChI Identifier | InChI=1S/C25H28O8/c1-15(26)30-11-5-6-18-7-9-22-20(12-18)21(14-31-16(2)27)25(33-22)19-8-10-23(32-17(3)28)24(13-19)29-4/h7-10,12-13,21,25H,5-6,11,14H2,1-4H3 |
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InChI Key | RPGAWEBIJRTSRG-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Norlignan skeleton
- Neolignan skeleton
- Phenol ester
- Benzofuran
- Coumaran
- Tricarboxylic acid or derivatives
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen 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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