Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 02:47:03 UTC |
---|
Updated at | 2022-09-08 02:47:04 UTC |
---|
NP-MRD ID | NP0260578 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {2,6,8-trimethyltricyclo[6.3.0.0¹,⁵]undec-6-en-5-yl}methyl 3-methylbutanoate |
---|
Description | {2,6,8-Trimethyltricyclo[6.3.0.0¹,⁵]Undec-6-en-5-yl}methyl 3-methylbutanoate belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] Undecane carbon skeleton. {2,6,8-trimethyltricyclo[6.3.0.0¹,⁵]undec-6-en-5-yl}methyl 3-methylbutanoate is found in Callilepis salicifolia. {2,6,8-Trimethyltricyclo[6.3.0.0¹,⁵]Undec-6-en-5-yl}methyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)CC(=O)OCC12CCC(C)C11CCCC1(C)C=C2C InChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
{2,6,8-trimethyltricyclo[6.3.0.0,]undec-6-en-5-yl}methyl 3-methylbutanoic acid | Generator | {2,6,8-trimethyltricyclo[6.3.0.0¹,⁵]undec-6-en-5-yl}methyl 3-methylbutanoic acid | Generator |
|
---|
Chemical Formula | C20H32O2 |
---|
Average Mass | 304.4740 Da |
---|
Monoisotopic Mass | 304.24023 Da |
---|
IUPAC Name | {2,6,8-trimethyltricyclo[6.3.0.0¹,⁵]undec-6-en-5-yl}methyl 3-methylbutanoate |
---|
Traditional Name | {2,6,8-trimethyltricyclo[6.3.0.0¹,⁵]undec-6-en-5-yl}methyl 3-methylbutanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CC(=O)OCC12CCC(C)C11CCCC1(C)C=C2C |
---|
InChI Identifier | InChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3 |
---|
InChI Key | YVXQZEXPEQPMCZ-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] Undecane carbon skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Angular triquinanes |
---|
Alternative Parents | |
---|
Substituents | - Angular triquinane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|