Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 11:24:47 UTC |
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Updated at | 2022-09-04 11:24:47 UTC |
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NP-MRD ID | NP0193855 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoate |
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Description | 5-[(Benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 5-[(benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoate is found in Monanthotaxis buchananii. 5-[(Benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C=CC(O)(COC(=O)C2=CC=CC=C2)C(O)C1OC(=O)C1=CC=CC=C1 InChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(23)17(16)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2 |
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Synonyms | Value | Source |
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5-[(Benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoic acid | Generator |
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Chemical Formula | C21H20O7 |
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Average Mass | 384.3840 Da |
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Monoisotopic Mass | 384.12090 Da |
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IUPAC Name | [5-(benzoyloxy)-1,4,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate |
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Traditional Name | [5-(benzoyloxy)-1,4,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C=CC(O)(COC(=O)C2=CC=CC=C2)C(O)C1OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(23)17(16)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2 |
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InChI Key | PFCBOFJOXAUYRA-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 benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Dicarboxylic acid or derivatives
- Cyclitol or derivatives
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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