Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:36:47 UTC |
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Updated at | 2022-09-07 19:36:47 UTC |
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NP-MRD ID | NP0255202 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,3as,4r,5r,9as,9br)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-3h,3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2s,3r)-2,3-dimethyloxirane-2-carboxylate |
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Description | (3S,3aS,4R,5R,9aS,9bR)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (3s,3as,4r,5r,9as,9br)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-3h,3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2s,3r)-2,3-dimethyloxirane-2-carboxylate is found in Heliopsis helianthoides. Based on a literature review very few articles have been published on (3S,3aS,4R,5R,9aS,9bR)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate. |
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Structure | C[C@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CCC2=C(C)[C@H]1OC(C)=O InChI=1S/C22H28O7/c1-9-7-8-14-10(2)17(26-13(5)23)19(28-21(25)22(6)12(4)29-22)16-11(3)20(24)27-18(16)15(9)14/h7,11-12,15-19H,8H2,1-6H3/t11-,12+,15-,16-,17+,18+,19+,22-/m0/s1 |
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Synonyms | Value | Source |
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(3S,3AS,4R,5R,9as,9BR)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylic acid | Generator |
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Chemical Formula | C22H28O7 |
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Average Mass | 404.4590 Da |
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Monoisotopic Mass | 404.18350 Da |
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IUPAC Name | (3S,3aS,4R,5R,9aS,9bR)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
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Traditional Name | (3S,3aS,4R,5R,9aS,9bR)-5-(acetyloxy)-3,6,9-trimethyl-2-oxo-3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CCC2=C(C)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C22H28O7/c1-9-7-8-14-10(2)17(26-13(5)23)19(28-21(25)22(6)12(4)29-22)16-11(3)20(24)27-18(16)15(9)14/h7,11-12,15-19H,8H2,1-6H3/t11-,12+,15-,16-,17+,18+,19+,22-/m0/s1 |
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InChI Key | AHGAHAAXHVDUNW-FTDXCOAPSA-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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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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 | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Oxirane carboxylic acid
- Oxirane carboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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