| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 19:00:36 UTC |
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| Updated at | 2022-09-09 19:00:36 UTC |
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| NP-MRD ID | NP0289021 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,6-dihydroxy-7-methoxy-2,8-dimethyl-3,4-dihydro-1h-tetracene-5,12-dione |
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| Description | 2,6-Dihydroxy-7-methoxy-2,8-dimethyl-1,2,3,4,5,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. 2,6-Dihydroxy-7-methoxy-2,8-dimethyl-1,2,3,4,5,12-hexahydrotetracene-5,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C2C(O)=C3C(=O)C4=C(CC(C)(O)CC4)C(=O)C3=CC2=CC=C1C InChI=1S/C21H20O5/c1-10-4-5-11-8-13-16(19(24)15(11)20(10)26-3)18(23)12-6-7-21(2,25)9-14(12)17(13)22/h4-5,8,24-25H,6-7,9H2,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H20O5 |
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| Average Mass | 352.3860 Da |
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| Monoisotopic Mass | 352.13107 Da |
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| IUPAC Name | 2,6-dihydroxy-7-methoxy-2,8-dimethyl-1,2,3,4,5,12-hexahydrotetracene-5,12-dione |
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| Traditional Name | 2,6-dihydroxy-7-methoxy-2,8-dimethyl-3,4-dihydro-1H-tetracene-5,12-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2C(O)=C3C(=O)C4=C(CC(C)(O)CC4)C(=O)C3=CC2=CC=C1C |
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| InChI Identifier | InChI=1S/C21H20O5/c1-10-4-5-11-8-13-16(19(24)15(11)20(10)26-3)18(23)12-6-7-21(2,25)9-14(12)17(13)22/h4-5,8,24-25H,6-7,9H2,1-3H3 |
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| InChI Key | SFUVDNXWSROALM-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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthacenes |
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| Sub Class | Tetracenequinones |
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| Direct Parent | Tetracenequinones |
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| Alternative Parents | |
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| Substituents | - Tetracenequinone
- Hydroxyanthraquinone
- 9,10-anthraquinone
- 1,4-anthraquinone
- 1-naphthol
- Naphthalene
- Anisole
- Phenol ether
- Quinone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Ether
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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