Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 17:02:47 UTC |
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Updated at | 2022-09-12 17:02:47 UTC |
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NP-MRD ID | NP0331066 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate |
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Description | (1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on (1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl (2R)-2-methylbutanoate. |
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Structure | CC[C@@H](C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 InChI=1S/C27H40O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h14-15,17-21,23-24H,6-13H2,1-5H3/t14-,15-,17-,18-,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1 |
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Synonyms | Value | Source |
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(1'r,2R,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2S,3AR,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0,]dodecane]-11'-yl (2R)-2-methylbutanoic acid | Generator |
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Chemical Formula | C27H40O8 |
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Average Mass | 492.6090 Da |
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Monoisotopic Mass | 492.27232 Da |
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IUPAC Name | (1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-11'-yl (2R)-2-methylbutanoate |
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Traditional Name | (1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-11'-yl (2R)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 |
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InChI Identifier | InChI=1S/C27H40O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h14-15,17-21,23-24H,6-13H2,1-5H3/t14-,15-,17-,18-,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1 |
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InChI Key | TXPLXNCFICIERS-BTBLIGIXSA-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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Oxane
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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