Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:55:32 UTC |
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Updated at | 2022-09-12 09:55:32 UTC |
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NP-MRD ID | NP0327387 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one |
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Description | 9-Hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]Decan-3-one belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. 9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one is found in Goniothalamus tamirensis. 9-Hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]Decan-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C2CC(CCC(=O)O2)OC1C1=CC=CC=C1 InChI=1S/C14H16O4/c15-12-7-6-10-8-11(18-12)13(16)14(17-10)9-4-2-1-3-5-9/h1-5,10-11,13-14,16H,6-8H2 |
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Synonyms | Not Available |
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Chemical Formula | C14H16O4 |
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Average Mass | 248.2780 Da |
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Monoisotopic Mass | 248.10486 Da |
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IUPAC Name | 9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one |
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Traditional Name | 9-hydroxy-8-phenyl-2,7-dioxabicyclo[4.3.1]decan-3-one |
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CAS Registry Number | Not Available |
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SMILES | OC1C2CC(CCC(=O)O2)OC1C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C14H16O4/c15-12-7-6-10-8-11(18-12)13(16)14(17-10)9-4-2-1-3-5-9/h1-5,10-11,13-14,16H,6-8H2 |
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InChI Key | WGKQZSRLUUFXQK-UHFFFAOYSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic 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 | Carbohydrates and carbohydrate conjugates |
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Direct Parent | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Caprolactone
- Oxepane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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