Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:06:14 UTC |
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Updated at | 2022-09-09 22:06:15 UTC |
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NP-MRD ID | NP0291127 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate |
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Description | Methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate is found in Juniperus thurifera. Methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(C)C(CCC2(C)C(CCC3(C)OC3C=O)C(=C)CCC12)OC(C)=O InChI=1S/C23H34O6/c1-14-7-8-17-21(3,16(14)9-12-22(4)19(13-24)29-22)11-10-18(28-15(2)25)23(17,5)20(26)27-6/h13,16-19H,1,7-12H2,2-6H3 |
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Synonyms | Value | Source |
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Methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid | Generator |
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Chemical Formula | C23H34O6 |
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Average Mass | 406.5190 Da |
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Monoisotopic Mass | 406.23554 Da |
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IUPAC Name | methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate |
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Traditional Name | methyl 2-(acetyloxy)-5-[2-(3-formyl-2-methyloxiran-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(C)C(CCC2(C)C(CCC3(C)OC3C=O)C(=C)CCC12)OC(C)=O |
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InChI Identifier | InChI=1S/C23H34O6/c1-14-7-8-17-21(3,16(14)9-12-22(4)19(13-24)29-22)11-10-18(28-15(2)25)23(17,5)20(26)27-6/h13,16-19H,1,7-12H2,2-6H3 |
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InChI Key | WRMUJEZRJJBMBM-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Labdane diterpenoid
- Diterpenoid
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Oxirane
- Ether
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- Organic oxygen compound
- Organooxygen 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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