| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 02:18:05 UTC |
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| Updated at | 2022-09-09 02:18:05 UTC |
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| NP-MRD ID | NP0277577 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[2-(acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetate |
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| Description | 2-[2-(Acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-[2-(acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetate. |
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| Structure | COC1=CC(OC)=C(C(=O)C2=C(OC)C=C(OC)C(C)=C2OC(C)=O)C(OC(C)=O)=C1C InChI=1S/C23H26O9/c1-11-15(27-5)9-17(29-7)19(22(11)31-13(3)24)21(26)20-18(30-8)10-16(28-6)12(2)23(20)32-14(4)25/h9-10H,1-8H3 |
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| Synonyms | | Value | Source |
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| 2-[2-(Acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetic acid | Generator |
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| Chemical Formula | C23H26O9 |
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| Average Mass | 446.4520 Da |
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| Monoisotopic Mass | 446.15768 Da |
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| IUPAC Name | 2-[2-(acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetate |
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| Traditional Name | 2-[2-(acetyloxy)-4,6-dimethoxy-3-methylbenzoyl]-3,5-dimethoxy-6-methylphenyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(OC)=C(C(=O)C2=C(OC)C=C(OC)C(C)=C2OC(C)=O)C(OC(C)=O)=C1C |
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| InChI Identifier | InChI=1S/C23H26O9/c1-11-15(27-5)9-17(29-7)19(22(11)31-13(3)24)21(26)20-18(30-8)10-16(28-6)12(2)23(20)32-14(4)25/h9-10H,1-8H3 |
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| InChI Key | YCVHMRXQLPBYDW-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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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 | Benzophenones |
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| Direct Parent | Benzophenones |
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| Alternative Parents | |
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| Substituents | - Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- M-dimethoxybenzene
- Dimethoxybenzene
- Phenol ester
- Phenoxy compound
- Methoxybenzene
- Aryl ketone
- Phenol ether
- Benzoyl
- Anisole
- Toluene
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Ketone
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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