Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:07:54 UTC |
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Updated at | 2022-09-12 03:07:55 UTC |
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NP-MRD ID | NP0323600 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-isopropyl-13-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one |
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Description | 13-Methoxy-11-methyl-4-(propan-2-yl)-3,12-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),7-trien-5-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 4-isopropyl-13-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one is found in Aspergillus ustus. 13-Methoxy-11-methyl-4-(propan-2-yl)-3,12-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),7-trien-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1OC(C)CC2=CC=C3C(=O)C(OC3=C12)C(C)C InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H20O4 |
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Average Mass | 276.3320 Da |
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Monoisotopic Mass | 276.13616 Da |
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IUPAC Name | 13-methoxy-11-methyl-4-(propan-2-yl)-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one |
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Traditional Name | 4-isopropyl-13-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one |
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CAS Registry Number | Not Available |
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SMILES | COC1OC(C)CC2=CC=C3C(=O)C(OC3=C12)C(C)C |
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InChI Identifier | InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3 |
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InChI Key | OOXIYCFKVAWYJC-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-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- Benzofuran
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Ketone
- Oxacycle
- Ether
- Acetal
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aldehyde
- 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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