Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 11:55:31 UTC |
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Updated at | 2022-09-05 11:55:31 UTC |
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NP-MRD ID | NP0213065 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-hydroxy-4-[(7-methoxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate |
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Description | {2-Hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. {2-hydroxy-4-[(7-methoxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate is found in Peperomia heyneana. {2-Hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C2OCOC2=CC(=C1)C(C1COC(O)C1COC(C)=O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C25H30O10/c1-13(26)32-11-17-16(10-33-25(17)27)22(14-6-18(28-2)23(31-5)19(7-14)29-3)15-8-20(30-4)24-21(9-15)34-12-35-24/h6-9,16-17,22,25,27H,10-12H2,1-5H3 |
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Synonyms | Value | Source |
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{2-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C25H30O10 |
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Average Mass | 490.5050 Da |
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Monoisotopic Mass | 490.18390 Da |
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IUPAC Name | {2-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate |
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Traditional Name | {2-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC(=C1)C(C1COC(O)C1COC(C)=O)C1=CC(OC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C25H30O10/c1-13(26)32-11-17-16(10-33-25(17)27)22(14-6-18(28-2)23(31-5)19(7-14)29-3)15-8-20(30-4)24-21(9-15)34-12-35-24/h6-9,16-17,22,25,27H,10-12H2,1-5H3 |
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InChI Key | XQRMLHXAJPOICH-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Ether
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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