Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 04:40:13 UTC |
---|
Updated at | 2022-09-12 04:40:13 UTC |
---|
NP-MRD ID | NP0324533 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5'-ethenyl-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolane]-5-carbaldehyde |
---|
Description | 5'-Ethenyl-2,5,5',8a-tetramethyl-3-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5'-ethenyl-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolane]-5-carbaldehyde is found in Austrobrickellia patens. 5'-Ethenyl-2,5,5',8a-tetramethyl-3-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1C(=O)CC2C(C)(CCCC2(C)C11CCC(C)(O1)C=C)C=O InChI=1S/C20H30O3/c1-6-18(4)10-11-20(23-18)14(2)15(22)12-16-17(3,13-21)8-7-9-19(16,20)5/h6,13-14,16H,1,7-12H2,2-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H30O3 |
---|
Average Mass | 318.4570 Da |
---|
Monoisotopic Mass | 318.21949 Da |
---|
IUPAC Name | 5'-ethenyl-2,5,5',8a-tetramethyl-3-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carbaldehyde |
---|
Traditional Name | 5'-ethenyl-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolane]-5-carbaldehyde |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1C(=O)CC2C(C)(CCCC2(C)C11CCC(C)(O1)C=C)C=O |
---|
InChI Identifier | InChI=1S/C20H30O3/c1-6-18(4)10-11-20(23-18)14(2)15(22)12-16-17(3,13-21)8-7-9-19(16,20)5/h6,13-14,16H,1,7-12H2,2-5H3 |
---|
InChI Key | GQTKUBRWUJCKJO-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Grindelane diterpenoid
- Tetrahydrofuran
- Ketone
- Cyclic ketone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | |
---|