Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:36:04 UTC |
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Updated at | 2022-09-11 19:36:04 UTC |
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NP-MRD ID | NP0318863 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(acetyloxy)-3-oxohexyl acetate |
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Description | 4-Oxohex-1,6-diyl diacetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 6-(acetyloxy)-3-oxohexyl acetate is found in Craterellus cornucopioides. It was first documented in 2011 (PMID: 21728957). Based on a literature review very few articles have been published on 4-Oxohex-1,6-diyl diacetate (PMID: 35494785). |
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Structure | InChI=1S/C10H16O5/c1-8(11)14-6-3-4-10(13)5-7-15-9(2)12/h3-7H2,1-2H3 |
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Synonyms | Value | Source |
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4-Oxohex-1,6-diyl diacetic acid | Generator |
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Chemical Formula | C10H16O5 |
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Average Mass | 216.2330 Da |
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Monoisotopic Mass | 216.09977 Da |
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IUPAC Name | 6-(acetyloxy)-3-oxohexyl acetate |
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Traditional Name | 6-(acetyloxy)-3-oxohexyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCCCC(=O)CCOC(C)=O |
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InChI Identifier | InChI=1S/C10H16O5/c1-8(11)14-6-3-4-10(13)5-7-15-9(2)12/h3-7H2,1-2H3 |
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InChI Key | HJFQRIQFIKSCOI-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Ketone
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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General References | - Oulmidi A, Radi S, Idir A, Zyad A, Kabach I, Nhiri M, Robeyns K, Rotaru A, Garcia Y: Synthesis and cytotoxicity against tumor cells of pincer N-heterocyclic ligands and their transition metal complexes. RSC Adv. 2021 Oct 27;11(55):34742-34753. doi: 10.1039/d1ra05918a. eCollection 2021 Oct 25. [PubMed:35494785 ]
- Valli M, Danuello A, Pivatto M, Saldana JC, Heinzen H, Dominguez L, Campos VP, Marqui SR, Young MC, Viegas C Jr, Silva DH, Bolzani VS: Anticholinesterasic, nematostatic and anthelmintic activities of pyridinic and pyrazinic compounds. Curr Med Chem. 2011;18(22):3423-30. doi: 10.2174/092986711796504718. [PubMed:21728957 ]
- LOTUS database [Link]
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