Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 06:46:14 UTC |
---|
Updated at | 2022-09-02 06:46:15 UTC |
---|
NP-MRD ID | NP0150605 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [6,10-bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradeca-7,11-dien-12-yl]methyl acetate |
---|
Description | [6,10-Bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]Tetradeca-7,11-dien-12-yl]methyl acetate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. [6,10-Bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]Tetradeca-7,11-dien-12-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OCC1=C2C(OC1=O)C1OC1(C)CC(OC(C)=O)C=C(C)CC2OC(C)=O InChI=1S/C21H26O9/c1-10-6-14(27-12(3)23)8-21(5)19(30-21)18-17(16(7-10)28-13(4)24)15(20(25)29-18)9-26-11(2)22/h6,14,16,18-19H,7-9H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
[6,10-Bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0,]tetradeca-7,11-dien-12-yl]methyl acetic acid | Generator | [6,10-Bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradeca-7,11-dien-12-yl]methyl acetic acid | Generator |
|
---|
Chemical Formula | C21H26O9 |
---|
Average Mass | 422.4300 Da |
---|
Monoisotopic Mass | 422.15768 Da |
---|
IUPAC Name | [6,10-bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradeca-7,11-dien-12-yl]methyl acetate |
---|
Traditional Name | [6,10-bis(acetyloxy)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradeca-7,11-dien-12-yl]methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OCC1=C2C(OC1=O)C1OC1(C)CC(OC(C)=O)C=C(C)CC2OC(C)=O |
---|
InChI Identifier | InChI=1S/C21H26O9/c1-10-6-14(27-12(3)23)8-21(5)19(30-21)18-17(16(7-10)28-13(4)24)15(20(25)29-18)9-26-11(2)22/h6,14,16,18-19H,7-9H2,1-5H3 |
---|
InChI Key | WYSOXKVYHUNUBW-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 germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Germacranolides and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Germacranolide
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Tetracarboxylic acid or derivatives
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|