Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 07:43:07 UTC |
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Updated at | 2022-09-09 07:43:07 UTC |
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NP-MRD ID | NP0281398 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s,5s,6s,7r,9r,11s)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl 4-hydroxybenzoate |
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Description | (1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]Undecan-6-yl 4-hydroxybenzoate belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (1s,4s,5s,6s,7r,9r,11s)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl 4-hydroxybenzoate is found in Catalpa speciosa. Based on a literature review very few articles have been published on (1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]Undecan-6-yl 4-hydroxybenzoate. |
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Structure | CCO[C@H]1[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@@H]2C[C@H](OCC)O[C@@H]3OC[C@@]1(O)[C@H]23 InChI=1S/C20H26O8/c1-3-24-14-9-13-15-19(27-14)26-10-20(15,23)17(25-4-2)16(13)28-18(22)11-5-7-12(21)8-6-11/h5-8,13-17,19,21,23H,3-4,9-10H2,1-2H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1 |
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Synonyms | Value | Source |
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(1S,4S,5S,6S,7R,9R,11S)-5,9-Diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0,]undecan-6-yl 4-hydroxybenzoic acid | Generator |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | (1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl 4-hydroxybenzoate |
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Traditional Name | (1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CCO[C@H]1[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@@H]2C[C@H](OCC)O[C@@H]3OC[C@@]1(O)[C@H]23 |
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InChI Identifier | InChI=1S/C20H26O8/c1-3-24-14-9-13-15-19(27-14)26-10-20(15,23)17(25-4-2)16(13)28-18(22)11-5-7-12(21)8-6-11/h5-8,13-17,19,21,23H,3-4,9-10H2,1-2H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1 |
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InChI Key | RHGSFCCCOFIJLD-HXBCMNQYSA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Iridoid-skeleton
- Aromatic monoterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Furopyran
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Furan
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Ether
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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