Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:13:10 UTC |
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Updated at | 2022-09-10 03:13:10 UTC |
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NP-MRD ID | NP0294599 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-4-hydroxy-2-isopropyl-5,5-dimethyl-2h,3h-cyclopenta[b]naphthalene-1,6-dione |
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Description | (2S)-4-hydroxy-5,5-dimethyl-2-(propan-2-yl)-1H,2H,3H,5H,6H-cyclopenta[b]naphthalene-1,6-dione belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. (2s)-4-hydroxy-2-isopropyl-5,5-dimethyl-2h,3h-cyclopenta[b]naphthalene-1,6-dione is found in Amentotaxus formosana. Based on a literature review very few articles have been published on (2S)-4-hydroxy-5,5-dimethyl-2-(propan-2-yl)-1H,2H,3H,5H,6H-cyclopenta[b]naphthalene-1,6-dione. |
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Structure | CC(C)[C@@H]1CC2=C(C=C3C=CC(=O)C(C)(C)C3=C2O)C1=O InChI=1S/C18H20O3/c1-9(2)11-8-13-12(16(11)20)7-10-5-6-14(19)18(3,4)15(10)17(13)21/h5-7,9,11,21H,8H2,1-4H3/t11-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H20O3 |
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Average Mass | 284.3550 Da |
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Monoisotopic Mass | 284.14124 Da |
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IUPAC Name | (2S)-4-hydroxy-5,5-dimethyl-2-(propan-2-yl)-1H,2H,3H,5H,6H-cyclopenta[b]naphthalene-1,6-dione |
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Traditional Name | (2S)-4-hydroxy-2-isopropyl-5,5-dimethyl-2H,3H-cyclopenta[b]naphthalene-1,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CC2=C(C=C3C=CC(=O)C(C)(C)C3=C2O)C1=O |
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InChI Identifier | InChI=1S/C18H20O3/c1-9(2)11-8-13-12(16(11)20)7-10-5-6-14(19)18(3,4)15(10)17(13)21/h5-7,9,11,21H,8H2,1-4H3/t11-/m0/s1 |
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InChI Key | DUWFJXFAVGOWSZ-NSHDSACASA-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 indanones. Indanones are compounds containing an indane ring bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Indanones |
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Direct Parent | Indanones |
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Alternative Parents | |
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Substituents | - Indanone
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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