Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:07:51 UTC |
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Updated at | 2022-09-04 00:07:51 UTC |
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NP-MRD ID | NP0184887 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,5s)-2-[(1z)-2-bromo-1-chloroethenyl]-5-[(2s)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol |
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Description | (2R,3S,5S)-2-[(Z)-2-bromo-1-chloroethenyl]-5-[(2S)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. (2r,3s,5s)-2-[(1z)-2-bromo-1-chloroethenyl]-5-[(2s)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol is found in Plocamium cartilagineum. Based on a literature review very few articles have been published on (2R,3S,5S)-2-[(Z)-2-bromo-1-chloroethenyl]-5-[(2S)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol. |
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Structure | C[C@@](Br)(CCl)[C@@H]1C[C@H](O)[C@@](C)(O1)C(\Cl)=C\Br InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8-,9+,10-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H14Br2Cl2O2 |
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Average Mass | 396.9300 Da |
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Monoisotopic Mass | 393.87376 Da |
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IUPAC Name | (2R,3S,5S)-2-[(Z)-2-bromo-1-chloroethenyl]-5-[(2S)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol |
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Traditional Name | (2R,3S,5S)-2-[(Z)-2-bromo-1-chloroethenyl]-5-[(2S)-2-bromo-1-chloropropan-2-yl]-2-methyloxolan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@](Br)(CCl)[C@@H]1C[C@H](O)[C@@](C)(O1)C(\Cl)=C\Br |
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InChI Identifier | InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8-,9+,10-/m0/s1 |
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InChI Key | KUMNGEFTSKDDEM-SNYDYCHNSA-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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Chloroalkene
- Bromoalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Vinyl bromide
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alkyl bromide
- Alcohol
- 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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