Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 13:54:09 UTC |
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Updated at | 2022-09-10 13:54:09 UTC |
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NP-MRD ID | NP0301125 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol |
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Description | 5-(4-Bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]Heptan-2-ol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 5-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol is found in Laurencia dendroidea. 5-(4-Bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]Heptan-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(C)CC(CCC1Br)C1(Cl)CCC(O)(CO)C2OC12 InChI=1S/C15H24BrClO3/c1-13(2)7-9(3-4-10(13)16)15(17)6-5-14(19,8-18)11-12(15)20-11/h9-12,18-19H,3-8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H24BrClO3 |
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Average Mass | 367.7100 Da |
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Monoisotopic Mass | 366.05974 Da |
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IUPAC Name | 5-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol |
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Traditional Name | 5-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(CCC1Br)C1(Cl)CCC(O)(CO)C2OC12 |
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InChI Identifier | InChI=1S/C15H24BrClO3/c1-13(2)7-9(3-4-10(13)16)15(17)6-5-14(19,8-18)11-12(15)20-11/h9-12,18-19H,3-8H2,1-2H3 |
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InChI Key | JGPJLMXMBSKQBH-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Cyclohexyl halide
- Oxepane
- Cyclic alcohol
- Tertiary alcohol
- 1,2-diol
- Oxacycle
- Dialkyl ether
- Oxirane
- Ether
- Organic oxygen compound
- Organobromide
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alkyl halide
- Alkyl chloride
- Alkyl bromide
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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