| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 01:27:37 UTC |
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| Updated at | 2022-09-03 01:27:37 UTC |
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| NP-MRD ID | NP0166145 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3r,4r,5r,6r)-5-(acetyloxy)-4,6-dihydroxy-2-methyloxan-3-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate |
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| Description | 2-O-Acetyl-4-O-(4-methoxy-trans-cinnamoyl)-alpha-L-rhamnopyranose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. (2s,3r,4r,5r,6r)-5-(acetyloxy)-4,6-dihydroxy-2-methyloxan-3-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate is found in Buddleja asiatica. Based on a literature review very few articles have been published on 2-O-Acetyl-4-O-(4-methoxy-trans-cinnamoyl)-alpha-L-rhamnopyranose. |
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| Structure | COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC(C)=O)[C@@H]2O)C=C1 InChI=1S/C18H22O8/c1-10-16(15(21)17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6+/t10-,15+,16-,17+,18+/m0/s1 |
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| Synonyms | | Value | Source |
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| 2-O-Acetyl-4-O-(4-methoxy-trans-cinnamoyl)-a-L-rhamnopyranose | Generator | | 2-O-Acetyl-4-O-(4-methoxy-trans-cinnamoyl)-α-L-rhamnopyranose | Generator |
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| Chemical Formula | C18H22O8 |
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| Average Mass | 366.3660 Da |
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| Monoisotopic Mass | 366.13147 Da |
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| IUPAC Name | (2S,3R,4R,5R,6R)-5-(acetyloxy)-4,6-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate |
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| Traditional Name | (2S,3R,4R,5R,6R)-5-(acetyloxy)-4,6-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC(C)=O)[C@@H]2O)C=C1 |
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| InChI Identifier | InChI=1S/C18H22O8/c1-10-16(15(21)17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6+/t10-,15+,16-,17+,18+/m0/s1 |
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| InChI Key | GWYPCEPXZGWZNI-ZQFUGIFUSA-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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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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 | Hexoses |
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| Alternative Parents | |
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| Substituents | - Cinnamic acid or derivatives
- Hexose monosaccharide
- Cinnamic acid ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Hemiacetal
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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