Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:55:54 UTC |
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Updated at | 2022-09-03 23:55:54 UTC |
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NP-MRD ID | NP0184731 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6s,8r,9r)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one |
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Description | (6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]Undec-3-en-2-one belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae. (6s,8r,9r)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one is found in Aplysia dactylomela. Based on a literature review very few articles have been published on (6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]Undec-3-en-2-one. |
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Structure | C[C@@]1(Cl)CC[C@@]2(C[C@H]1Br)C(=C)C(=O)C=CC2(C)C InChI=1S/C15H20BrClO/c1-10-11(18)5-6-13(2,3)15(10)8-7-14(4,17)12(16)9-15/h5-6,12H,1,7-9H2,2-4H3/t12-,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20BrClO |
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Average Mass | 331.6800 Da |
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Monoisotopic Mass | 330.03861 Da |
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IUPAC Name | (6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one |
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Traditional Name | (6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(Cl)CC[C@@]2(C[C@H]1Br)C(=C)C(=O)C=CC2(C)C |
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InChI Identifier | InChI=1S/C15H20BrClO/c1-10-11(18)5-6-13(2,3)15(10)8-7-14(4,17)12(16)9-15/h5-6,12H,1,7-9H2,2-4H3/t12-,14-,15-/m1/s1 |
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InChI Key | GETTWDHSAIILPA-BPLDGKMQSA-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 chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Chamigranes |
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Alternative Parents | |
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Substituents | - Chamigrane sesquiterpenoid
- O-quinomethane
- Quinomethane
- Cyclohexenone
- Ketone
- Cyclic ketone
- Alkyl bromide
- Organooxygen compound
- Organochloride
- Organobromide
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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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