Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:23:09 UTC |
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Updated at | 2022-09-05 22:23:09 UTC |
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NP-MRD ID | NP0220938 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,4as,5s,8as)-5-{2-[(2r,3r)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-octahydronaphthalene-1-carboxylate |
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Description | Methyl (1S,4aS,5S,8aS)-5-{2-[(2R,3R)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-decahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Based on a literature review very few articles have been published on methyl (1S,4aS,5S,8aS)-5-{2-[(2R,3R)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-decahydronaphthalene-1-carboxylate. |
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Structure | COC(=O)[C@@]1(C)CCC[C@H]2[C@H](CC[C@H]3O[C@]3(C)C=C)C(=C)CC[C@H]12 InChI=1S/C21H32O3/c1-6-21(4)18(24-21)12-10-15-14(2)9-11-17-16(15)8-7-13-20(17,3)19(22)23-5/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16+,17+,18-,20+,21-/m1/s1 |
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Synonyms | Value | Source |
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Methyl (1S,4as,5S,8as)-5-{2-[(2R,3R)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-decahydronaphthalene-1-carboxylic acid | Generator |
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Chemical Formula | C21H32O3 |
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Average Mass | 332.4840 Da |
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Monoisotopic Mass | 332.23514 Da |
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IUPAC Name | methyl (1S,4aS,5S,8aS)-5-{2-[(2R,3R)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-decahydronaphthalene-1-carboxylate |
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Traditional Name | methyl (1S,4aS,5S,8aS)-5-{2-[(2R,3R)-3-ethenyl-3-methyloxiran-2-yl]ethyl}-1-methyl-6-methylidene-octahydronaphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]1(C)CCC[C@H]2[C@H](CC[C@H]3O[C@]3(C)C=C)C(=C)CC[C@H]12 |
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InChI Identifier | InChI=1S/C21H32O3/c1-6-21(4)18(24-21)12-10-15-14(2)9-11-17-16(15)8-7-13-20(17,3)19(22)23-5/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16+,17+,18-,20+,21-/m1/s1 |
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InChI Key | CQVYLMHTMDRLFX-TZGXILGRSA-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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Methyl esters |
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Alternative Parents | |
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Substituents | - Methyl ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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