Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:31:50 UTC |
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Updated at | 2022-09-09 22:31:50 UTC |
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NP-MRD ID | NP0291435 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,5s)-2-[(2r,4ar,6r,7s,8s,8ar)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one |
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Description | (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. (2r,5s)-2-[(2r,4ar,6r,7s,8s,8ar)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one is found in Schizonepeta tenuifolia. Based on a literature review very few articles have been published on (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one. |
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Structure | C[C@H]1CC[C@@H](C(=O)C1)[C@]1(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H26O7 |
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Average Mass | 330.3770 Da |
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Monoisotopic Mass | 330.16785 Da |
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IUPAC Name | (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one |
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Traditional Name | (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC[C@@H](C(=O)C1)[C@]1(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 |
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InChI Identifier | InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16-/m0/s1 |
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InChI Key | ZJJQMILJDZZZHQ-OBIQANFMSA-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 pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyranodioxins |
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Sub Class | Not Available |
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Direct Parent | Pyranodioxins |
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Alternative Parents | |
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Substituents | - Pyranodioxin
- Para-dioxane
- Oxane
- Monosaccharide
- Cyclic ketone
- Secondary alcohol
- Ketone
- Acetal
- Dialkyl ether
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- Alcohol
- Organic oxide
- 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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