Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:10:26 UTC |
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Updated at | 2022-09-07 21:10:27 UTC |
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NP-MRD ID | NP0256370 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4ar,5r,8ar)-5-{[(6,8-dimethoxy-2-oxochromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-3,4,5,8a-tetrahydro-2h-naphthalen-2-yl 3-methylbutanoate |
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Description | (2R,4aR,5R,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 3-methylbutanoate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (2R,4aR,5R,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 3-methylbutanoate. |
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Structure | COC1=C(OC[C@@H]2C(C)=CC(=O)[C@H]3C(C)(C)[C@@H](CC[C@]23C)OC(=O)CC(C)C)C(OC)=C2OC(=O)C=CC2=C1 InChI=1S/C31H40O8/c1-17(2)13-25(34)38-23-11-12-31(6)20(18(3)14-21(32)29(31)30(23,4)5)16-37-27-22(35-7)15-19-9-10-24(33)39-26(19)28(27)36-8/h9-10,14-15,17,20,23,29H,11-13,16H2,1-8H3/t20-,23-,29+,31-/m1/s1 |
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Synonyms | Value | Source |
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(2R,4AR,5R,8ar)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C31H40O8 |
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Average Mass | 540.6530 Da |
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Monoisotopic Mass | 540.27232 Da |
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IUPAC Name | (2R,4aR,5R,8aR)-5-{[(6,8-dimethoxy-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 3-methylbutanoate |
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Traditional Name | (2R,4aR,5R,8aR)-5-{[(6,8-dimethoxy-2-oxochromen-7-yl)oxy]methyl}-1,1,4a,6-tetramethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC[C@@H]2C(C)=CC(=O)[C@H]3C(C)(C)[C@@H](CC[C@]23C)OC(=O)CC(C)C)C(OC)=C2OC(=O)C=CC2=C1 |
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InChI Identifier | InChI=1S/C31H40O8/c1-17(2)13-25(34)38-23-11-12-31(6)20(18(3)14-21(32)29(31)30(23,4)5)16-37-27-22(35-7)15-19-9-10-24(33)39-26(19)28(27)36-8/h9-10,14-15,17,20,23,29H,11-13,16H2,1-8H3/t20-,23-,29+,31-/m1/s1 |
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InChI Key | GVKLIHSKKYFORO-UQUZBCKCSA-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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Cyclohexenone
- Fatty acid ester
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Carboxylic acid derivative
- 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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