Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-05 20:40:53 UTC |
---|
Updated at | 2022-09-05 20:40:53 UTC |
---|
NP-MRD ID | NP0219622 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylate |
---|
Description | Methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCC(C)C(=O)OC1CC(=CC(OC(C)=O)C1OC(=O)C(C)CC)C(=O)OC InChI=1S/C20H30O8/c1-7-11(3)18(22)27-16-10-14(20(24)25-6)9-15(26-13(5)21)17(16)28-19(23)12(4)8-2/h9,11-12,15-17H,7-8,10H2,1-6H3 |
---|
Synonyms | Value | Source |
---|
Methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylic acid | Generator |
|
---|
Chemical Formula | C20H30O8 |
---|
Average Mass | 398.4520 Da |
---|
Monoisotopic Mass | 398.19407 Da |
---|
IUPAC Name | methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylate |
---|
Traditional Name | methyl 3-(acetyloxy)-4,5-bis[(2-methylbutanoyl)oxy]cyclohex-1-ene-1-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)C(=O)OC1CC(=CC(OC(C)=O)C1OC(=O)C(C)CC)C(=O)OC |
---|
InChI Identifier | InChI=1S/C20H30O8/c1-7-11(3)18(22)27-16-10-14(20(24)25-6)9-15(26-13(5)21)17(16)28-19(23)12(4)8-2/h9,11-12,15-17H,7-8,10H2,1-6H3 |
---|
InChI Key | MUTKUWKXVNNJTE-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Tetracarboxylic acids and derivatives |
---|
Direct Parent | Tetracarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Cyclitol or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic 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 | |
---|