| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 20:18:30 UTC |
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| Updated at | 2022-09-08 20:18:31 UTC |
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| NP-MRD ID | NP0273314 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,5as,6r,7r,9as)-3-(acetyloxy)-6-{2-[(1s,2s,3s,6s,9s)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate |
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| Description | (3R,5aS,6R,7R,9aS)-3-(acetyloxy)-6-{2-[(1S,2S,3S,6S,9S)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]Dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (3r,5as,6r,7r,9as)-3-(acetyloxy)-6-{2-[(1s,2s,3s,6s,9s)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-7-yl acetate is found in Raspaciona aculeata. Based on a literature review very few articles have been published on (3R,5aS,6R,7R,9aS)-3-(acetyloxy)-6-{2-[(1S,2S,3S,6S,9S)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]Dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate. |
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| Structure | C[C@H]1CC[C@@H]2OC(C)(C)[C@]3(O)CC[C@]2(O3)[C@@]1(C)CC[C@H]1[C@@](C)(CC[C@@H]2OC(C)(C)[C@@H](CC[C@@]12C)OC(C)=O)OC(C)=O InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3/t21-,24+,25+,26-,27-,30-,31-,32+,33+,34-/m0/s1 |
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| Synonyms | | Value | Source |
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| (3R,5AS,6R,7R,9as)-3-(acetyloxy)-6-{2-[(1S,2S,3S,6S,9S)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0,]dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetic acid | Generator |
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| Chemical Formula | C34H56O8 |
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| Average Mass | 592.8140 Da |
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| Monoisotopic Mass | 592.39752 Da |
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| IUPAC Name | (3R,5aS,6R,7R,9aS)-3-(acetyloxy)-6-{2-[(1S,2S,3S,6S,9S)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-7-yl acetate |
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| Traditional Name | (3R,5aS,6R,7R,9aS)-3-(acetyloxy)-6-{2-[(1S,2S,3S,6S,9S)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-2-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-7-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1CC[C@@H]2OC(C)(C)[C@]3(O)CC[C@]2(O3)[C@@]1(C)CC[C@H]1[C@@](C)(CC[C@@H]2OC(C)(C)[C@@H](CC[C@@]12C)OC(C)=O)OC(C)=O |
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| InChI Identifier | InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3/t21-,24+,25+,26-,27-,30-,31-,32+,33+,34-/m0/s1 |
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| InChI Key | KXNIVDALPZHIQT-IITNFBKUSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxepanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxepanes |
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| Alternative Parents | |
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| Substituents | - Oxepane
- Para-dioxane
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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