Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:41:00 UTC |
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Updated at | 2022-09-12 06:41:00 UTC |
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NP-MRD ID | NP0325712 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,7,9-trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-3-yl}methyl 2-methylbut-2-enoate |
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Description | {3,7,9-Trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]Undec-9-en-3-yl}methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. {3,7,9-Trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]Undec-9-en-3-yl}methyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=C(C)C(=O)OCC1(C)C2C3C(C)=CC(=O)C2C3(C)CC(OC(=O)C(C)=CC)C1OC(=O)C(C)=CC InChI=1S/C30H40O7/c1-10-16(4)26(32)35-15-30(9)24-22-19(7)13-20(31)23(24)29(22,8)14-21(36-27(33)17(5)11-2)25(30)37-28(34)18(6)12-3/h10-13,21-25H,14-15H2,1-9H3 |
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Synonyms | Value | Source |
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{3,7,9-trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0,]undec-9-en-3-yl}methyl 2-methylbut-2-enoic acid | Generator | {3,7,9-trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-3-yl}methyl 2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C30H40O7 |
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Average Mass | 512.6430 Da |
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Monoisotopic Mass | 512.27740 Da |
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IUPAC Name | {3,7,9-trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-3-yl}methyl 2-methylbut-2-enoate |
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Traditional Name | {3,7,9-trimethyl-4,5-bis[(2-methylbut-2-enoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-3-yl}methyl 2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)OCC1(C)C2C3C(C)=CC(=O)C2C3(C)CC(OC(=O)C(C)=CC)C1OC(=O)C(C)=CC |
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InChI Identifier | InChI=1S/C30H40O7/c1-10-16(4)26(32)35-15-30(9)24-22-19(7)13-20(31)23(24)29(22,8)14-21(36-27(33)17(5)11-2)25(30)37-28(34)18(6)12-3/h10-13,21-25H,14-15H2,1-9H3 |
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InChI Key | MWSFOGIOGGVZAY-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 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
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Cyclohexenone
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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