Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 21:29:20 UTC |
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Updated at | 2022-09-02 21:29:20 UTC |
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NP-MRD ID | NP0162971 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-isopropyl-2,2,9a-trimethyl-3ah,4h,6ah,7h,8h,9h,9bh-azuleno[4,5-d][1,3]dioxol-5-yl}methanol |
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Description | [2,2,9A-trimethyl-7-(propan-2-yl)-2H,3aH,4H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [2,2,9A-trimethyl-7-(propan-2-yl)-2H,3aH,4H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CCC2(C)C3OC(C)(C)OC3CC(CO)=CC12 InChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H30O3 |
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Average Mass | 294.4350 Da |
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Monoisotopic Mass | 294.21949 Da |
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IUPAC Name | [2,2,9a-trimethyl-7-(propan-2-yl)-2H,3aH,4H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol |
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Traditional Name | {7-isopropyl-2,2,9a-trimethyl-3aH,4H,6aH,7H,8H,9H,9bH-azuleno[4,5-d][1,3]dioxol-5-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2(C)C3OC(C)(C)OC3CC(CO)=CC12 |
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InChI Identifier | InChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3 |
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InChI Key | NRNQVCNAWNDYOT-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 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
- Ketal
- Meta-dioxolane
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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