Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:13:38 UTC |
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Updated at | 2022-09-09 22:13:38 UTC |
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NP-MRD ID | NP0291218 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3'-(furan-3-ylmethyl)-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxirane] |
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Description | 3'-[(Furan-3-yl)methyl]-2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxirane] belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 3'-(furan-3-ylmethyl)-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxirane] is found in Felimare californiensis. 3'-[(Furan-3-yl)methyl]-2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxirane] is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CCC2C(C)(C)CCCC2(C)C11OC1CC1=COC=C1 InChI=1S/C20H28O2/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14)17(22-20)12-15-8-11-21-13-15/h6,8,11,13,16-17H,5,7,9-10,12H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O2 |
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Average Mass | 300.4420 Da |
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Monoisotopic Mass | 300.20893 Da |
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IUPAC Name | 3'-[(furan-3-yl)methyl]-2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxirane] |
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Traditional Name | 3'-(furan-3-ylmethyl)-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxirane] |
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CAS Registry Number | Not Available |
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SMILES | CC1=CCC2C(C)(C)CCCC2(C)C11OC1CC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H28O2/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14)17(22-20)12-15-8-11-21-13-15/h6,8,11,13,16-17H,5,7,9-10,12H2,1-4H3 |
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InChI Key | CNUIPJCNPFZJFE-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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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