| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 22:27:00 UTC |
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| Updated at | 2022-09-02 22:27:00 UTC |
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| NP-MRD ID | NP0163730 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4,10,11,11-tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate |
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| Description | 4,10,11,11-Tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]Undec-4-en-6-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4,10,11,11-tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate is found in Cyperus rotundus. 4,10,11,11-Tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]Undec-4-en-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1CCC2C(OC(C)=O)C3=C(C)C(=O)CC13C2(C)C InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 4,10,11,11-Tetramethyl-3-oxotricyclo[5.3.1.0,]undec-4-en-6-yl acetic acid | Generator | | 4,10,11,11-Tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetic acid | Generator |
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| Chemical Formula | C17H24O3 |
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| Average Mass | 276.3760 Da |
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| Monoisotopic Mass | 276.17254 Da |
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| IUPAC Name | 4,10,11,11-tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate |
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| Traditional Name | 4,10,11,11-tetramethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CCC2C(OC(C)=O)C3=C(C)C(=O)CC13C2(C)C |
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| InChI Identifier | InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3 |
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| InChI Key | FHGRIGPOCXOGPU-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 | - Patchoulane sesquiterpenoid
- Sesquiterpenoid
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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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