Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:09:55 UTC |
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Updated at | 2022-09-07 21:09:56 UTC |
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NP-MRD ID | NP0256364 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,6r,8s,9s)-4,8-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one |
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Description | CHEBI:138817 Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (2s,6r,8s,9s)-4,8-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one is found in Laurencia pacifica. Based on a literature review very few articles have been published on CHEBI:138817. |
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Structure | C[C@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)C1=O InChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11-,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H21Br2ClO |
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Average Mass | 412.5900 Da |
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Monoisotopic Mass | 409.96477 Da |
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IUPAC Name | (2S,6R,8S,9S)-4,8-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one |
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Traditional Name | (2S,6R,8S,9S)-4,8-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)C1=O |
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InChI Identifier | InChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11-,14-,15-/m0/s1 |
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InChI Key | HMWLZIQJSYGFHO-YIVQXAGMSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Bromoalkene
- Haloalkene
- Vinyl halide
- Vinyl bromide
- Organic oxide
- Hydrocarbon derivative
- Organochloride
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alkyl bromide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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