Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 07:34:23 UTC |
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Updated at | 2022-09-07 07:34:23 UTC |
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NP-MRD ID | NP0246197 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {10-[(acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]undec-9-en-2-yl}methyl acetate |
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Description | {10-[(Acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]Undec-9-en-2-yl}methyl acetate belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. {10-[(Acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]Undec-9-en-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1CCC2C(C)(C)C3CC12C(COC(C)=O)=CC3 InChI=1S/C19H28O4/c1-12(20)22-10-15-6-5-14-9-19(15)16(11-23-13(2)21)7-8-17(19)18(14,3)4/h6,14,16-17H,5,7-11H2,1-4H3 |
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Synonyms | Value | Source |
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{10-[(acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0,]undec-9-en-2-yl}methyl acetic acid | Generator | {10-[(acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]undec-9-en-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C19H28O4 |
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Average Mass | 320.4290 Da |
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Monoisotopic Mass | 320.19876 Da |
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IUPAC Name | {10-[(acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]undec-9-en-2-yl}methyl acetate |
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Traditional Name | {10-[(acetyloxy)methyl]-6,6-dimethyltricyclo[5.3.1.0¹,⁵]undec-9-en-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1CCC2C(C)(C)C3CC12C(COC(C)=O)=CC3 |
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InChI Identifier | InChI=1S/C19H28O4/c1-12(20)22-10-15-6-5-14-9-19(15)16(11-23-13(2)21)7-8-17(19)18(14,3)4/h6,14,16-17H,5,7-11H2,1-4H3 |
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InChI Key | DBMBXXXKQPIJEV-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 cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. |
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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 | Cedrane and isocedrane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Isocedrane sesquiterpenoid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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