Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:48:18 UTC |
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Updated at | 2022-09-07 20:48:19 UTC |
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NP-MRD ID | NP0256087 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2z,5s,6e,8s,12r)-8-isopropyl-1,5-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol |
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Description | (1S,2Z,5S,6E,8S,12R)-1,5-dimethyl-11-methylidene-8-(propan-2-yl)-15-oxabicyclo[10.2.1]Pentadeca-2,6-dien-5-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2z,5s,6e,8s,12r)-8-isopropyl-1,5-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol is found in Nicotiana tabacum. Based on a literature review very few articles have been published on (1S,2Z,5S,6E,8S,12R)-1,5-dimethyl-11-methylidene-8-(propan-2-yl)-15-oxabicyclo[10.2.1]Pentadeca-2,6-dien-5-ol. |
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Structure | CC(C)[C@@H]1CCC(=C)[C@H]2CC[C@](C)(O2)\C=C/C[C@](C)(O)\C=C\1 InChI=1S/C20H32O2/c1-15(2)17-8-7-16(3)18-10-14-20(5,22-18)12-6-11-19(4,21)13-9-17/h6,9,12-13,15,17-18,21H,3,7-8,10-11,14H2,1-2,4-5H3/b12-6-,13-9+/t17-,18-,19+,20-/m1/s1 |
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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 | (1S,2Z,5S,6E,8S,12R)-1,5-dimethyl-11-methylidene-8-(propan-2-yl)-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol |
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Traditional Name | (1S,2Z,5S,6E,8S,12R)-8-isopropyl-1,5-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CCC(=C)[C@H]2CC[C@](C)(O2)\C=C/C[C@](C)(O)\C=C\1 |
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InChI Identifier | InChI=1S/C20H32O2/c1-15(2)17-8-7-16(3)18-10-14-20(5,22-18)12-6-11-19(4,21)13-9-17/h6,9,12-13,15,17-18,21H,3,7-8,10-11,14H2,1-2,4-5H3/b12-6-,13-9+/t17-,18-,19+,20-/m1/s1 |
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InChI Key | SOCRUWBAQPJTHY-DZPINKAOSA-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
- Tetrahydrofuran
- Tertiary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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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