Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 02:35:03 UTC |
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Updated at | 2022-09-07 02:35:03 UTC |
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NP-MRD ID | NP0242292 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol |
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Description | 1,7,11-Trimethyl-4-(propan-2-yl)-15-oxabicyclo[12.1.0]Pentadeca-4,6,10-trien-3-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol is found in Cladiella kashmani and Sinularia gibberosa. 1,7,11-Trimethyl-4-(propan-2-yl)-15-oxabicyclo[12.1.0]Pentadeca-4,6,10-trien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1=CC=C(C)CCC=C(C)CCC2OC2(C)CC1O InChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O2 |
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Average Mass | 304.4740 Da |
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Monoisotopic Mass | 304.24023 Da |
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IUPAC Name | 1,7,11-trimethyl-4-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol |
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Traditional Name | 4-isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC=C(C)CCC=C(C)CCC2OC2(C)CC1O |
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InChI Identifier | InChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3 |
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InChI Key | NPSBLVCLWPSNIZ-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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