Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 05:12:36 UTC |
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Updated at | 2022-09-12 05:12:37 UTC |
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NP-MRD ID | NP0324875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(acetyloxy)-5-[(benzoyloxy)methyl]-2,5-dihydroxycyclohex-3-en-1-yl benzoate |
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Description | [6-(Acetyloxy)-5-(benzoyloxy)-1,4-dihydroxycyclohex-2-en-1-yl]methyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 6-(acetyloxy)-5-[(benzoyloxy)methyl]-2,5-dihydroxycyclohex-3-en-1-yl benzoate is found in Uvaria rufa. [6-(Acetyloxy)-5-(benzoyloxy)-1,4-dihydroxycyclohex-2-en-1-yl]methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(OC(=O)C2=CC=CC=C2)C(O)C=CC1(O)COC(=O)C1=CC=CC=C1 InChI=1S/C23H22O8/c1-15(24)30-20-19(31-22(27)17-10-6-3-7-11-17)18(25)12-13-23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3 |
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Synonyms | Value | Source |
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[6-(Acetyloxy)-5-(benzoyloxy)-1,4-dihydroxycyclohex-2-en-1-yl]methyl benzoic acid | Generator |
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Chemical Formula | C23H22O8 |
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Average Mass | 426.4210 Da |
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Monoisotopic Mass | 426.13147 Da |
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IUPAC Name | 6-(acetyloxy)-5-[(benzoyloxy)methyl]-2,5-dihydroxycyclohex-3-en-1-yl benzoate |
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Traditional Name | 6-(acetyloxy)-5-[(benzoyloxy)methyl]-2,5-dihydroxycyclohex-3-en-1-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(OC(=O)C2=CC=CC=C2)C(O)C=CC1(O)COC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C23H22O8/c1-15(24)30-20-19(31-22(27)17-10-6-3-7-11-17)18(25)12-13-23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3 |
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InChI Key | VBAXWWJTLJNJHX-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
- Tricarboxylic acid or derivatives
- Benzoyl
- Cyclitol or derivatives
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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