Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:00:21 UTC |
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Updated at | 2022-09-09 22:00:21 UTC |
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NP-MRD ID | NP0291053 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecane]-2,8'-dione |
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Description | 5-(Furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]Undecane]-2,8'-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 5-(furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecane]-2,8'-dione is found in Conyza pyrrhopappa. 5-(Furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]Undecane]-2,8'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CCC3(OC1=O)C2(C)CCC(C)(O)C31CC(OC1=O)C1=COC=C1 InChI=1S/C20H24O6/c1-16-5-8-20(26-14(16)21)17(16,2)6-7-18(3,23)19(20)10-13(25-15(19)22)12-4-9-24-11-12/h4,9,11,13,23H,5-8,10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O6 |
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Average Mass | 360.4060 Da |
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Monoisotopic Mass | 360.15729 Da |
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IUPAC Name | 5-(furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecane]-2,8'-dione |
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Traditional Name | 5-(furan-3-yl)-3'-hydroxy-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecane]-2,8'-dione |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3(OC1=O)C2(C)CCC(C)(O)C31CC(OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H24O6/c1-16-5-8-20(26-14(16)21)17(16,2)6-7-18(3,23)19(20)10-13(25-15(19)22)12-4-9-24-11-12/h4,9,11,13,23H,5-8,10H2,1-3H3 |
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InChI Key | GXVJLBUSARFIRR-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- 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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