| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:35:37 UTC |
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| Updated at | 2021-06-29 23:50:28 UTC |
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| NP-MRD ID | NP0025476 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl ester of peroxyacarnoic acid C |
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| Provided By | JEOL Database |
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| Description | methyl ester of peroxyacarnoic acid C is found in Acarnus bicladotylota. methyl ester of peroxyacarnoic acid C was first documented in 2001 (Fontana, A., et al.). Based on a literature review very few articles have been published on [6alpha-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3alpha-yl]acetic acid methyl ester. |
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| Structure | [H]\C(C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1(OC([H])([H])[H])OO[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] InChI=1S/C24H38O6/c1-21(25)16-14-12-10-8-6-4-5-7-9-11-13-15-18-24(28-3)19-17-22(29-30-24)20-23(26)27-2/h5,7,22H,4,6,8,10,12-20H2,1-3H3/b7-5+/t22-,24+/m0/s1 |
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| Synonyms | | Value | Source |
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| [6a-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3a-yl]acetate methyl ester | Generator | | [6a-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3a-yl]acetic acid methyl ester | Generator | | [6alpha-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3alpha-yl]acetate methyl ester | Generator | | [6Α-methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3α-yl]acetate methyl ester | Generator | | [6Α-methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3α-yl]acetic acid methyl ester | Generator |
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| Chemical Formula | C24H38O6 |
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| Average Mass | 422.5620 Da |
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| Monoisotopic Mass | 422.26684 Da |
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| IUPAC Name | methyl 2-[(3S,6R)-6-methoxy-6-[(6E)-15-oxohexadec-6-en-4-yn-1-yl]-1,2-dioxan-3-yl]acetate |
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| Traditional Name | methyl [(3S,6R)-6-methoxy-6-[(6E)-15-oxohexadec-6-en-4-yn-1-yl]-1,2-dioxan-3-yl]acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1(OC([H])([H])[H])OO[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C24H38O6/c1-21(25)16-14-12-10-8-6-4-5-7-9-11-13-15-18-24(28-3)19-17-22(29-30-24)20-23(26)27-2/h5,7,22H,4,6,8,10,12-20H2,1-3H3/b7-5+/t22-,24+/m0/s1 |
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| InChI Key | MVVBVWGLTALOPD-NLIXDXLRSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Acarnus bicladotylota | JEOL database | - Fontana, A., et al, J. Nat. prod. 64, 131 (2001)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Dioxanes |
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| Sub Class | 1,2-dioxanes |
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| Direct Parent | 1,2-dioxanes |
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| Alternative Parents | |
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| Substituents | - Ortho-dioxane
- Methyl ester
- Dialkyl peroxide
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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