Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 08:21:14 UTC |
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Updated at | 2022-09-12 08:21:14 UTC |
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NP-MRD ID | NP0326621 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate |
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Description | 1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate is found in Brachycaudus cardui. 1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(OC(C)=O)=C2C(OC(=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C23)=C1OC(C)=O InChI=1S/C22H18O11/c1-9(23)29-13-6-14-18-16(31-11(3)25)8-17(28-5)20(32-12(4)26)21(18)33-22(27)19(14)15(7-13)30-10(2)24/h6-8H,1-5H3 |
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Synonyms | Value | Source |
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1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetic acid | Generator |
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Chemical Formula | C22H18O11 |
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Average Mass | 458.3750 Da |
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Monoisotopic Mass | 458.08491 Da |
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IUPAC Name | 4,7,9-tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-1-yl acetate |
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Traditional Name | 4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC(C)=O)=C2C(OC(=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C23)=C1OC(C)=O |
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InChI Identifier | InChI=1S/C22H18O11/c1-9(23)29-13-6-14-18-16(31-11(3)25)8-17(28-5)20(32-12(4)26)21(18)33-22(27)19(14)15(7-13)30-10(2)24/h6-8H,1-5H3 |
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InChI Key | XZZMGHIQKPHJOZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Coumarin
- Isocoumarin
- Benzopyran
- 2-benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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