Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:42:24 UTC |
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Updated at | 2021-06-29 23:58:13 UTC |
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NP-MRD ID | NP0030317 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,6-O-isopropylidene of (6S)-cis-hexahydro-isohumulone |
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Provided By | JEOL Database |
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Description | (4R,5S,6S)-9-hydroxy-2,2-dimethyl-8-(3-methylbutanoyl)-4,6-bis(3-methylbutyl)-1,3-dioxaspiro[4.4]Non-8-en-7-one belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 4,6-O-isopropylidene of (6S)-cis-hexahydro-isohumulone is found in Humulus lupulus. It was first documented in 2003 (Nord, L. I., et al.). Based on a literature review very few articles have been published on (4R,5S,6S)-9-hydroxy-2,2-dimethyl-8-(3-methylbutanoyl)-4,6-bis(3-methylbutyl)-1,3-dioxaspiro[4.4]Non-8-en-7-one. |
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Structure | [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]11OC(O[C@]1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C24H40O5/c1-14(2)9-11-17-21(26)20(18(25)13-16(5)6)22(27)24(17)19(12-10-15(3)4)28-23(7,8)29-24/h14-17,19,27H,9-13H2,1-8H3/t17-,19-,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H40O5 |
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Average Mass | 408.5790 Da |
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Monoisotopic Mass | 408.28757 Da |
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IUPAC Name | (4R,5S,6S)-9-hydroxy-2,2-dimethyl-8-(3-methylbutanoyl)-4,6-bis(3-methylbutyl)-1,3-dioxaspiro[4.4]non-8-en-7-one |
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Traditional Name | (4R,5S,6S)-9-hydroxy-2,2-dimethyl-8-(3-methylbutanoyl)-4,6-bis(3-methylbutyl)-1,3-dioxaspiro[4.4]non-8-en-7-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]11OC(O[C@]1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C24H40O5/c1-14(2)9-11-17-21(26)20(18(25)13-16(5)6)22(27)24(17)19(12-10-15(3)4)28-23(7,8)29-24/h14-17,19,27H,9-13H2,1-8H3/t17-,19-,24+/m1/s1 |
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InChI Key | YVIGYPPKXGTXME-YJLYGGOZSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Humulus lupulus | JEOL database | - Nord, L. I., et al, Magn. Reson. Chem. 41, 660 (2003)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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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 | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Vinylogous acid
- Meta-dioxolane
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Enol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- 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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