| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 02:49:06 UTC |
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| Updated at | 2022-04-28 02:49:06 UTC |
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| NP-MRD ID | NP0057360 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1E,4R,6S)-1,6-Dibromo-1,3(8)-ochtodien-4-ol |
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| Description | (1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (1E,4R,6S)-1,6-Dibromo-1,3(8)-ochtodien-4-ol is found in Ochtodes crockeri. Based on a literature review very few articles have been published on (1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol. |
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| Structure | CC1(C)C=C(\C=C\Br)[C@H](O)C[C@@H]1Br InChI=1S/C10H14Br2O/c1-10(2)6-7(3-4-11)8(13)5-9(10)12/h3-4,6,8-9,13H,5H2,1-2H3/b4-3+/t8-,9+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C10H14Br2O |
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| Average Mass | 310.0290 Da |
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| Monoisotopic Mass | 307.94114 Da |
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| IUPAC Name | (1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol |
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| Traditional Name | (1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)C=C(\C=C\Br)[C@H](O)C[C@@H]1Br |
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| InChI Identifier | InChI=1S/C10H14Br2O/c1-10(2)6-7(3-4-11)8(13)5-9(10)12/h3-4,6,8-9,13H,5H2,1-2H3/b4-3+/t8-,9+/m1/s1 |
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| InChI Key | DPDAVBNPZDMGLL-BKIAHZASSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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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 | Alcohols and polyols |
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| Direct Parent | Secondary alcohols |
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| Alternative Parents | |
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| Substituents | - Secondary alcohol
- Bromoalkene
- Haloalkene
- Vinyl halide
- Vinyl bromide
- Hydrocarbon derivative
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl bromide
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic 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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