Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:42:11 UTC |
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Updated at | 2022-09-09 22:42:11 UTC |
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NP-MRD ID | NP0291559 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5,5'-bis(acetyloxy)-1,1',8,8'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate |
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Description | [5,5'-Bis(acetyloxy)-1,1',8,8'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. [5,5'-Bis(acetyloxy)-1,1',8,8'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(O)=C2C(=O)C3=C(O)C(=CC=C3OC2(CO)C1OC(C)=O)C1=CC=C2OC3(COC(C)=O)C(OC(C)=O)C(C)CC(O)=C3C(=O)C2=C1O InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3 |
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Synonyms | Value | Source |
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[5,5'-Bis(acetyloxy)-1,1',8,8'-tetrahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10ah,10'ah-[2,2'-bixanthene]-10a-yl]methyl acetic acid | Generator |
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Chemical Formula | C36H36O15 |
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Average Mass | 708.6690 Da |
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Monoisotopic Mass | 708.20542 Da |
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IUPAC Name | [4-(acetyloxy)-7-[4-(acetyloxy)-1,8-dihydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthen-7-yl]-1,8-dihydroxy-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthen-4a-yl]methyl acetate |
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Traditional Name | [4-(acetyloxy)-7-[5-(acetyloxy)-1,8-dihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-1,8-dihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)=C2C(=O)C3=C(O)C(=CC=C3OC2(CO)C1OC(C)=O)C1=CC=C2OC3(COC(C)=O)C(OC(C)=O)C(C)CC(O)=C3C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3 |
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InChI Key | WRLHYRADHSNDLJ-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthones |
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Alternative Parents | |
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Substituents | - Xanthone
- Chromone
- Tricarboxylic acid or derivatives
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Ether
- Enol
- Carboxylic acid derivative
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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