Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:36:34 UTC |
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Updated at | 2022-09-10 03:36:34 UTC |
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NP-MRD ID | NP0294873 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,5s)-5-bromo-2-[(1r,3s,4s)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol |
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Description | CHEMBL1088006 belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. (2s,3s,5s)-5-bromo-2-[(1r,3s,4s)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol is found in Laurencia catarinensis. Based on a literature review very few articles have been published on CHEMBL1088006. |
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Structure | CC1(C)O[C@](C)([C@@H](O)C[C@@H]1Br)[C@@H]1CC[C@](C)(Br)[C@@H](Cl)C1 InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H25Br2ClO2 |
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Average Mass | 432.6200 Da |
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Monoisotopic Mass | 429.99098 Da |
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IUPAC Name | (2S,3S,5S)-5-bromo-2-[(1R,3S,4S)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol |
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Traditional Name | (2S,3S,5S)-5-bromo-2-[(1R,3S,4S)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)O[C@](C)([C@@H](O)C[C@@H]1Br)[C@@H]1CC[C@](C)(Br)[C@@H](Cl)C1 |
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InChI Identifier | InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m1/s1 |
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InChI Key | OVZBIWJSECOXAT-YLHZTVIJSA-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 cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Alkyl halides |
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Sub Class | Cyclohexyl halides |
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Direct Parent | Cyclohexyl halides |
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Alternative Parents | |
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Substituents | - Cyclohexyl halide
- Oxane
- Secondary alcohol
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organochloride
- Organobromide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Alkyl bromide
- Alkyl chloride
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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