Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:39:56 UTC |
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Updated at | 2022-09-09 22:39:56 UTC |
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NP-MRD ID | NP0291536 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-oxatetracyclo[8.8.0.0²,⁷.0¹²,¹⁶]octadeca-1(10),12(16),14-trien-11-one |
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Description | 5-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-oxatetracyclo[8.8.0.0²,⁷.0¹²,¹⁶]Octadeca-1(10),12(16),14-trien-11-one belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 5-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-oxatetracyclo[8.8.0.0²,⁷.0¹²,¹⁶]Octadeca-1(10),12(16),14-trien-11-one. |
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Structure | CC1(CO)C(O)CCC2(C)C1CCC1=C2CCC2=C(OC=C2)C1=O InChI=1S/C20H26O4/c1-19-9-7-16(22)20(2,11-21)15(19)6-4-13-14(19)5-3-12-8-10-24-18(12)17(13)23/h8,10,15-16,21-22H,3-7,9,11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O4 |
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Average Mass | 330.4240 Da |
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Monoisotopic Mass | 330.18311 Da |
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IUPAC Name | 5-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-oxatetracyclo[8.8.0.0^{2,7}.0^{12,16}]octadeca-1(10),12(16),14-trien-11-one |
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Traditional Name | 5-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-oxatetracyclo[8.8.0.0^{2,7}.0^{12,16}]octadeca-1(10),12(16),14-trien-11-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(CO)C(O)CCC2(C)C1CCC1=C2CCC2=C(OC=C2)C1=O |
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InChI Identifier | InChI=1S/C20H26O4/c1-19-9-7-16(22)20(2,11-21)15(19)6-4-13-14(19)5-3-12-8-10-24-18(12)17(13)23/h8,10,15-16,21-22H,3-7,9,11H2,1-2H3 |
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InChI Key | WPEYMECUMIEHPE-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 cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Cycloheptafurans |
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Sub Class | Not Available |
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Direct Parent | Cycloheptafurans |
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Alternative Parents | |
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Substituents | - Cycloheptafuran
- Aryl ketone
- Heteroaromatic compound
- Furan
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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