| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 10:25:19 UTC |
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| Updated at | 2022-09-10 10:25:19 UTC |
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| NP-MRD ID | NP0298890 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1's,2r,2's,4'r,5's,6'r,8'r,9's,11'r)-5'-[(2s,3as,6ar)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-2'-(acetyloxy)-9'-hydroxy-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl 2-methylpropanoate |
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| Description | (1'S,2R,2'S,4'R,5'S,6'R,8'R,9'S,11'R)-5'-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-2'-(acetyloxy)-9'-hydroxy-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl 2-methylpropanoate 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'S,2R,2'S,4'R,5'S,6'R,8'R,9'S,11'R)-5'-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-2'-(acetyloxy)-9'-hydroxy-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl 2-methylpropanoate. |
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| Structure | CC(C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@@]13[C@@]1(CO1)[C@H]2O InChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16-,17-,18+,19+,20+,22-,23-,24+,25-,26-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1's,2R,2's,4'r,5's,6'r,8'r,9's,11'r)-5'-[(2S,3AS,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-2'-(acetyloxy)-9'-hydroxy-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0,]dodecane]-11'-yl 2-methylpropanoic acid | Generator |
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| Chemical Formula | C26H36O9 |
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| Average Mass | 492.5650 Da |
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| Monoisotopic Mass | 492.23593 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@@]13[C@@]1(CO1)[C@H]2O |
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| InChI Identifier | InChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16-,17-,18+,19+,20+,22-,23-,24+,25-,26-/m1/s1 |
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| InChI Key | OOIMZXQJSUZQQN-QYHIGUHESA-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 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
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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