Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:12:26 UTC |
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Updated at | 2022-09-09 22:12:26 UTC |
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NP-MRD ID | NP0291203 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,3as,7r,7as)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one |
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Description | (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one 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. (3r,3as,7r,7as)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one is found in Stereum rugosum. Based on a literature review very few articles have been published on (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one. |
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Structure | CC1=C(CCO)[C@](C)(O)[C@H]2CC(C)(C)[C@H](O)[C@H]2C1=O InChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O4 |
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Average Mass | 268.3530 Da |
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Monoisotopic Mass | 268.16746 Da |
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IUPAC Name | (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-one |
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Traditional Name | (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(CCO)[C@](C)(O)[C@H]2CC(C)(C)[C@H](O)[C@H]2C1=O |
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InChI Identifier | InChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1 |
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InChI Key | WEALXNJINBPPGS-MDHDOXDCSA-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
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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