Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 16:43:33 UTC |
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Updated at | 2022-09-03 16:43:33 UTC |
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NP-MRD ID | NP0178683 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol |
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Description | 5-Bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol is found in Cymopolia barbata. 5-Bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(CC2C(=C)CCC(Br)C2(C)C)=C(O)C=C1Br InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H22Br2O2 |
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Average Mass | 418.1690 Da |
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Monoisotopic Mass | 415.99866 Da |
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IUPAC Name | 5-bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol |
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Traditional Name | 5-bromo-2-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(CC2C(=C)CCC(Br)C2(C)C)=C(O)C=C1Br |
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InChI Identifier | InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3 |
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InChI Key | UHRXKJFPPKYYEC-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- 4-alkoxyphenol
- Anisole
- 3-halophenol
- 3-bromophenol
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Halobenzene
- Bromobenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Ether
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl bromide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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