Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:07:00 UTC |
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Updated at | 2022-09-04 00:07:00 UTC |
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NP-MRD ID | NP0184875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0²,⁶]dodecan]-7'-yl 2-methylpropanoate |
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Description | 12'-Ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0²,⁶]Dodecane]-7'-yl 2-methylpropanoate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on 12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0²,⁶]Dodecane]-7'-yl 2-methylpropanoate. |
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Structure | CC(C)C(=O)OC1C2C(OC(=O)C2=C)C2OC(O)C3(CO3)C1C2(C)C=C InChI=1S/C19H24O7/c1-6-18(5)13-11(24-15(20)8(2)3)10-9(4)16(21)25-12(10)14(18)26-17(22)19(13)7-23-19/h6,8,10-14,17,22H,1,4,7H2,2-3,5H3 |
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Synonyms | Value | Source |
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12'-Ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0,]dodecane]-7'-yl 2-methylpropanoic acid | Generator |
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Chemical Formula | C19H24O7 |
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Average Mass | 364.3940 Da |
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Monoisotopic Mass | 364.15220 Da |
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IUPAC Name | 12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0^{2,6}]dodecane]-7'-yl 2-methylpropanoate |
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Traditional Name | 12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0^{2,6}]dodecane]-7'-yl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OC1C2C(OC(=O)C2=C)C2OC(O)C3(CO3)C1C2(C)C=C |
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InChI Identifier | InChI=1S/C19H24O7/c1-6-18(5)13-11(24-15(20)8(2)3)10-9(4)16(21)25-12(10)14(18)26-17(22)19(13)7-23-19/h6,8,10-14,17,22H,1,4,7H2,2-3,5H3 |
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InChI Key | OOPKVQJFZVXGMN-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- 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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