Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 12:37:07 UTC |
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Updated at | 2022-09-07 12:37:07 UTC |
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NP-MRD ID | NP0249923 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [2,6,6-trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]heptan-1-yl}bicyclo[3.1.1]heptan-1-yl)bicyclo[3.1.1]heptan-2-yl]acetic acid |
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Description | 2-[2,6,6-Trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]Heptan-1-yl}bicyclo[3.1.1]Heptan-1-yl)bicyclo[3.1.1]Heptan-2-yl]acetic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. [2,6,6-trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]heptan-1-yl}bicyclo[3.1.1]heptan-1-yl)bicyclo[3.1.1]heptan-2-yl]acetic acid is found in Micromeria teneriffae. Based on a literature review very few articles have been published on 2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]Heptan-1-yl}bicyclo[3.1.1]Heptan-1-yl)bicyclo[3.1.1]Heptan-2-yl]acetic acid. |
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Structure | CC1CCC2CC1(C2(C)C)C1(C)CCC2CC1(C2(C)C)C12CC(CCC1(C)CC(O)=O)C2(C)C InChI=1S/C32H52O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34/h20-23H,10-19H2,1-9H3,(H,33,34) |
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Synonyms | Value | Source |
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2-[2,6,6-Trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]heptan-1-yl}bicyclo[3.1.1]heptan-1-yl)bicyclo[3.1.1]heptan-2-yl]acetate | Generator |
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Chemical Formula | C32H52O2 |
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Average Mass | 468.7660 Da |
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Monoisotopic Mass | 468.39673 Da |
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IUPAC Name | 2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]heptan-1-yl}bicyclo[3.1.1]heptan-1-yl)bicyclo[3.1.1]heptan-2-yl]acetic acid |
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Traditional Name | [2,6,6-trimethyl-1-(2,6,6-trimethyl-2-{2,6,6-trimethylbicyclo[3.1.1]heptan-1-yl}bicyclo[3.1.1]heptan-1-yl)bicyclo[3.1.1]heptan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2CC1(C2(C)C)C1(C)CCC2CC1(C2(C)C)C12CC(CCC1(C)CC(O)=O)C2(C)C |
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InChI Identifier | InChI=1S/C32H52O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34/h20-23H,10-19H2,1-9H3,(H,33,34) |
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InChI Key | MFOBKUBFSXCHCZ-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Pinane monoterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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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