Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 00:44:37 UTC |
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Updated at | 2022-09-07 00:44:37 UTC |
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NP-MRD ID | NP0240829 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydro-1ah-naphtho[1,2-b]oxiren-7-yl acetate |
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Description | 1A,1b,4,5-tetramethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphtho[1,2-b]oxiren-2-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 1A,1b,4,5-tetramethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphtho[1,2-b]oxiren-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(OC(C)=O)C2(C)C(CCC3OC23C)C1(C)CCC1=CC(=O)OC1 InChI=1S/C22H32O5/c1-13-10-18(26-14(2)23)21(4)16(6-7-17-22(21,5)27-17)20(13,3)9-8-15-11-19(24)25-12-15/h11,13,16-18H,6-10,12H2,1-5H3 |
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Synonyms | Value | Source |
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1a,1b,4,5-Tetramethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphtho[1,2-b]oxiren-2-yl acetic acid | Generator |
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Chemical Formula | C22H32O5 |
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Average Mass | 376.4930 Da |
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Monoisotopic Mass | 376.22497 Da |
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IUPAC Name | 1a,1b,4,5-tetramethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphtho[1,2-b]oxiren-2-yl acetate |
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Traditional Name | 1a,1b,4,5-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydro-2H-naphtho[1,2-b]oxiren-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(OC(C)=O)C2(C)C(CCC3OC23C)C1(C)CCC1=CC(=O)OC1 |
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InChI Identifier | InChI=1S/C22H32O5/c1-13-10-18(26-14(2)23)21(4)16(6-7-17-22(21,5)27-17)20(13,3)9-8-15-11-19(24)25-12-15/h11,13,16-18H,6-10,12H2,1-5H3 |
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InChI Key | DPCANTWTFLSQGP-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Clerodane diterpenoid
- Diterpenoid
- Oxepane
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Oxirane
- Ether
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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