| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 07:10:00 UTC |
|---|
| Updated at | 2022-09-08 07:10:00 UTC |
|---|
| NP-MRD ID | NP0263853 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 2-[4-(acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-tetrahydro-3ah-1-benzofuran-7-yl]prop-2-en-1-yl acetate |
|---|
| Description | 2-[4-(Acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-octahydro-1-benzofuran-7-yl]prop-2-en-1-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-[4-(acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-tetrahydro-3ah-1-benzofuran-7-yl]prop-2-en-1-yl acetate is found in Vernonanthura divaricata. 2-[4-(Acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-octahydro-1-benzofuran-7-yl]prop-2-en-1-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC(=O)OCC(=C)C1C2OC(=O)C(=C)C2C(CC1(C)C=C)OC(C)=O InChI=1S/C19H24O6/c1-7-19(6)8-14(24-13(5)21)15-11(3)18(22)25-17(15)16(19)10(2)9-23-12(4)20/h7,14-17H,1-3,8-9H2,4-6H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 2-[4-(Acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-octahydro-1-benzofuran-7-yl]prop-2-en-1-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C19H24O6 |
|---|
| Average Mass | 348.3950 Da |
|---|
| Monoisotopic Mass | 348.15729 Da |
|---|
| IUPAC Name | 2-[4-(acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-octahydro-1-benzofuran-7-yl]prop-2-en-1-yl acetate |
|---|
| Traditional Name | 2-[4-(acetyloxy)-6-ethenyl-6-methyl-3-methylidene-2-oxo-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-en-1-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=O)OCC(=C)C1C2OC(=O)C(=C)C2C(CC1(C)C=C)OC(C)=O |
|---|
| InChI Identifier | InChI=1S/C19H24O6/c1-7-19(6)8-14(24-13(5)21)15-11(3)18(22)25-17(15)16(19)10(2)9-23-12(4)20/h7,14-17H,1-3,8-9H2,4-6H3 |
|---|
| InChI Key | GHCGLGLMFUFRDH-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Terpene lactones |
|---|
| Direct Parent | Diterpene lactones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diterpene lactone
- Diterpenoid
- Elemanolide-skeleton
- Benzofuran
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
|---|