Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 06:29:46 UTC |
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Updated at | 2022-09-04 06:29:47 UTC |
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NP-MRD ID | NP0189914 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5',5',8'a-tetramethyl-6'-oxo-1',3',4',4'a,7',8'-hexahydrospiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-ylacetic acid |
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Description | 2-{3,5',5',8'A-tetramethyl-6'-oxo-3',4',4'a,5',6',7',8',8'a-octahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-yl}acetic acid belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3,5',5',8'a-tetramethyl-6'-oxo-1',3',4',4'a,7',8'-hexahydrospiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-ylacetic acid is found in Croton sarcopetalus. 2-{3,5',5',8'A-tetramethyl-6'-oxo-3',4',4'a,5',6',7',8',8'a-octahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC2(CCC3C(C)(C)C(=O)CCC3(C)C2CC(O)=O)C=C1 InChI=1S/C20H28O3/c1-13-5-9-20(12-13)10-6-14-18(2,3)16(21)7-8-19(14,4)15(20)11-17(22)23/h5,9,12,14-15H,6-8,10-11H2,1-4H3,(H,22,23) |
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Synonyms | Value | Source |
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2-{3,5',5',8'a-tetramethyl-6'-oxo-3',4',4'a,5',6',7',8',8'a-octahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-yl}acetate | Generator |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | 2-{3,5',5',8'a-tetramethyl-6'-oxo-3',4',4'a,5',6',7',8',8'a-octahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-yl}acetic acid |
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Traditional Name | 3,5',5',8'a-tetramethyl-6'-oxo-1',3',4',4'a,7',8'-hexahydrospiro[cyclopentane-1,2'-naphthalene]-2,4-dien-1'-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2(CCC3C(C)(C)C(=O)CCC3(C)C2CC(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C20H28O3/c1-13-5-9-20(12-13)10-6-14-18(2,3)16(21)7-8-19(14,4)15(20)11-17(22)23/h5,9,12,14-15H,6-8,10-11H2,1-4H3,(H,22,23) |
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InChI Key | PTNYLVIHHOOWHT-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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