Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 22:40:56 UTC |
---|
Updated at | 2022-09-06 22:40:56 UTC |
---|
NP-MRD ID | NP0239155 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 11-(3-hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione |
---|
Description | 11-(3-Hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]Dodeca-5,11-diene-4,9-dione belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 11-(3-hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione is found in Asarum fauriei. 11-(3-Hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]Dodeca-5,11-diene-4,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC2(CC=C)C(C3C(C=CCO)=CC2(OC)C(=O)C3(OC)OC)C(OC)(OC)C1=O InChI=1S/C24H32O9/c1-8-11-21-14-16(28-2)19(26)24(32-6,33-7)18(21)17-15(10-9-12-25)13-22(21,29-3)20(27)23(17,30-4)31-5/h8-10,13-14,17-18,25H,1,11-12H2,2-7H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H32O9 |
---|
Average Mass | 464.5110 Da |
---|
Monoisotopic Mass | 464.20463 Da |
---|
IUPAC Name | 11-(3-hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione |
---|
Traditional Name | 11-(3-hydroxyprop-1-en-1-yl)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC2(CC=C)C(C3C(C=CCO)=CC2(OC)C(=O)C3(OC)OC)C(OC)(OC)C1=O |
---|
InChI Identifier | InChI=1S/C24H32O9/c1-8-11-21-14-16(28-2)19(26)24(32-6,33-7)18(21)17-15(10-9-12-25)13-22(21,29-3)20(27)23(17,30-4)31-5/h8-10,13-14,17-18,25H,1,11-12H2,2-7H3 |
---|
InChI Key | HZCVKKURRNPHMO-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Ethers |
---|
Direct Parent | Ketals |
---|
Alternative Parents | |
---|
Substituents | - Ketal
- Cyclohexenone
- Cyclic ketone
- Ketone
- Dialkyl ether
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- 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 | |
---|