| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 06:26:44 UTC |
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| Updated at | 2022-09-06 06:26:44 UTC |
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| NP-MRD ID | NP0227190 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-(2,3-dimethyloxirane-2-carbonyloxy)-2,2-dimethyl-8-oxo-3h,4h-pyrano[3,2-g]chromen-4-yl 2,3-dimethyloxirane-2-carboxylate |
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| Description | AC1MXJKJ belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. AC1MXJKJ is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1OC1(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C(C)(C)OC2=CC3=C(C=CC(=O)O3)C=C12 InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3 |
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| Synonyms | | Value | Source |
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| 3-(2,3-Dimethyloxirane-2-carbonyloxy)-2,2-dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl 2,3-dimethyloxirane-2-carboxylic acid | Generator |
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| Chemical Formula | C24H26O9 |
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| Average Mass | 458.4630 Da |
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| Monoisotopic Mass | 458.15768 Da |
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| IUPAC Name | 6-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8,11-tetraen-7-yl 2,3-dimethyloxirane-2-carboxylate |
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| Traditional Name | 6-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8,11-tetraen-7-yl 2,3-dimethyloxirane-2-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC1(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C(C)(C)OC2=CC3=C(C=CC(=O)O3)C=C12 |
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| InChI Identifier | InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3 |
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| InChI Key | XVGNCXGTKQLGAI-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Coumarins and derivatives |
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| Sub Class | Pyranocoumarins |
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| Direct Parent | Linear pyranocoumarins |
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| Alternative Parents | |
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| Substituents | - Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Dicarboxylic acid or derivatives
- Oxirane carboxylic acid
- Oxirane carboxylic acid or derivatives
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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