Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:39:35 UTC |
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Updated at | 2022-09-10 04:39:35 UTC |
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NP-MRD ID | NP0295595 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3ar,5r,7s,7as)-5-hydroxy-1-[(1s)-1-hydroxyethyl]-7-isopropyl-4-methylidene-hexahydro-1h-inden-2-one |
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Description | (1S,3aR,5R,7S,7aS)-5-hydroxy-1-[(1S)-1-hydroxyethyl]-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-2-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,3ar,5r,7s,7as)-5-hydroxy-1-[(1s)-1-hydroxyethyl]-7-isopropyl-4-methylidene-hexahydro-1h-inden-2-one is found in Rugelia nudicaulis. Based on a literature review very few articles have been published on (1S,3aR,5R,7S,7aS)-5-hydroxy-1-[(1S)-1-hydroxyethyl]-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-2-one. |
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Structure | CC(C)[C@@H]1C[C@@H](O)C(=C)[C@@H]2CC(=O)[C@H]([C@H](C)O)[C@@H]12 InChI=1S/C15H24O3/c1-7(2)10-5-12(17)8(3)11-6-13(18)14(9(4)16)15(10)11/h7,9-12,14-17H,3,5-6H2,1-2,4H3/t9-,10-,11-,12+,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O3 |
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Average Mass | 252.3540 Da |
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Monoisotopic Mass | 252.17254 Da |
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IUPAC Name | (1S,3aR,5R,7S,7aS)-5-hydroxy-1-[(1S)-1-hydroxyethyl]-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-2-one |
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Traditional Name | (1S,3aR,5R,7S,7aS)-5-hydroxy-1-[(1S)-1-hydroxyethyl]-7-isopropyl-4-methylidene-hexahydro-1H-inden-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1C[C@@H](O)C(=C)[C@@H]2CC(=O)[C@H]([C@H](C)O)[C@@H]12 |
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InChI Identifier | InChI=1S/C15H24O3/c1-7(2)10-5-12(17)8(3)11-6-13(18)14(9(4)16)15(10)11/h7,9-12,14-17H,3,5-6H2,1-2,4H3/t9-,10-,11-,12+,14-,15-/m0/s1 |
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InChI Key | NZWVZCYBBOPPOD-LOVAHEPDSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Oplopane sesquiterpenoid
- Sesquiterpenoid
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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