Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:56:54 UTC |
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Updated at | 2022-09-05 20:56:54 UTC |
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NP-MRD ID | NP0219822 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-5-isopropyl-2-methylphenoxy]oxan-2-yl]methyl acetate |
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Description | [3,4,5-Tris(acetyloxy)-6-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methyl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-5-isopropyl-2-methylphenoxy]oxan-2-yl]methyl acetate is found in Sphaeranthus suaveolens. Based on a literature review very few articles have been published on [3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methyl acetate. |
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Structure | CC(C)C1=C(OC(C)=O)C=C(C)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)=C1 InChI=1S/C26H34O12/c1-12(2)19-10-20(13(3)9-21(19)33-15(5)28)37-26-25(36-18(8)31)24(35-17(7)30)23(34-16(6)29)22(38-26)11-32-14(4)27/h9-10,12,22-26H,11H2,1-8H3 |
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Synonyms | Value | Source |
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[3,4,5-Tris(acetyloxy)-6-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C26H34O12 |
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Average Mass | 538.5460 Da |
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Monoisotopic Mass | 538.20503 Da |
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IUPAC Name | [3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methyl acetate |
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Traditional Name | [3,4,5-tris(acetyloxy)-6-[4-(acetyloxy)-5-isopropyl-2-methylphenoxy]oxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C(OC(C)=O)C=C(C)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)=C1 |
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InChI Identifier | InChI=1S/C26H34O12/c1-12(2)19-10-20(13(3)9-21(19)33-15(5)28)37-26-25(36-18(8)31)24(35-17(7)30)23(34-16(6)29)22(38-26)11-32-14(4)27/h9-10,12,22-26H,11H2,1-8H3 |
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InChI Key | ZAPBJRWFEKQFAG-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl 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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Phenol ester
- Cumene
- Phenylpropane
- Phenoxy compound
- Phenol ether
- Toluene
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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