| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:44:18 UTC |
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| Updated at | 2022-09-12 09:44:19 UTC |
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| NP-MRD ID | NP0327289 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl (1s,2s,5s,7s)-2-[(3r,3ar,4r,7r,7ar)-4-[(r)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-tetrahydro-3h-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate |
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| Description | Methyl (1S,2S,5S,7S)-2-[(3R,3aR,4R,7R,7aR)-4-[(R)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-octahydro-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]Octane-7-carboxylate belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. methyl (1s,2s,5s,7s)-2-[(3r,3ar,4r,7r,7ar)-4-[(r)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-tetrahydro-3h-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate is found in Cedrela salvadorensis. Based on a literature review very few articles have been published on methyl (1S,2S,5S,7S)-2-[(3R,3aR,4R,7R,7aR)-4-[(R)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-octahydro-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]Octane-7-carboxylate. |
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| Structure | CCC(=O)[C@H]1[C@H]2[C@@](OC1=O)(C=O)[C@H](CC[C@@]2(C)[C@@H](OC(C)=O)C1=COC=C1)[C@]1(C)[C@H]2[C@H](O[C@@H](CC1=O)C2(C)C)C(=O)OC InChI=1S/C32H40O11/c1-8-18(35)22-24-30(5,26(41-16(2)34)17-10-12-40-14-17)11-9-19(32(24,15-33)43-27(22)37)31(6)20(36)13-21-29(3,4)25(31)23(42-21)28(38)39-7/h10,12,14-15,19,21-26H,8-9,11,13H2,1-7H3/t19-,21+,22+,23+,24-,25+,26+,30-,31+,32-/m1/s1 |
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| Synonyms | | Value | Source |
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| Methyl (1S,2S,5S,7S)-2-[(3R,3ar,4R,7R,7ar)-4-[(R)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-octahydro-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylic acid | Generator |
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| Chemical Formula | C32H40O11 |
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| Average Mass | 600.6610 Da |
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| Monoisotopic Mass | 600.25706 Da |
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| IUPAC Name | methyl (1S,2S,5S,7S)-2-[(3R,3aR,4R,7R,7aR)-4-[(R)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-octahydro-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate |
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| Traditional Name | methyl (1S,2S,5S,7S)-2-[(3R,3aR,4R,7R,7aR)-4-[(R)-(acetyloxy)(furan-3-yl)methyl]-7a-formyl-4-methyl-2-oxo-3-propanoyl-tetrahydro-3H-1-benzofuran-7-yl]-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(=O)[C@H]1[C@H]2[C@@](OC1=O)(C=O)[C@H](CC[C@@]2(C)[C@@H](OC(C)=O)C1=COC=C1)[C@]1(C)[C@H]2[C@H](O[C@@H](CC1=O)C2(C)C)C(=O)OC |
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| InChI Identifier | InChI=1S/C32H40O11/c1-8-18(35)22-24-30(5,26(41-16(2)34)17-10-12-40-14-17)11-9-19(32(24,15-33)43-27(22)37)31(6)20(36)13-21-29(3,4)25(31)23(42-21)28(38)39-7/h10,12,14-15,19,21-26H,8-9,11,13H2,1-7H3/t19-,21+,22+,23+,24-,25+,26+,30-,31+,32-/m1/s1 |
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| InChI Key | UZGWMMOVPDKSHU-JLEHADDRSA-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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Not Available |
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| Direct Parent | Benzofurans |
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| Alternative Parents | |
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| Substituents | - Benzofuran
- Tricarboxylic acid or derivatives
- Oxepane
- Gamma butyrolactone
- Alpha-acyloxy aldehyde
- 1,3-dicarbonyl compound
- Furan
- Heteroaromatic compound
- Methyl ester
- Tetrahydrofuran
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organic oxide
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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