Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:18:59 UTC |
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Updated at | 2022-09-07 06:18:59 UTC |
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NP-MRD ID | NP0245287 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3s,4r,5r,6s)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate |
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Description | (1R,2R,3S,4r,5R,6S)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. (1r,2r,3s,4r,5r,6s)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate is found in Anodendron affine. Based on a literature review very few articles have been published on (1r,2R,3S,4r,5R,6S)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate. |
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Structure | CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](OC(=O)C2=CC(CC=C(C)C)=C(O)C(CC=C(C)C)=C2)[C@@H]1O InChI=1S/C25H36O8/c1-13(2)7-9-15-11-17(12-16(18(15)26)10-8-14(3)4)25(30)33-24-20(28)22(31-5)19(27)23(32-6)21(24)29/h7-8,11-12,19-24,26-29H,9-10H2,1-6H3/t19-,20-,21+,22+,23-,24+ |
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Synonyms | Value | Source |
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(1R,2R,3S,4R,5R,6S)-2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid | Generator |
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Chemical Formula | C25H36O8 |
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Average Mass | 464.5550 Da |
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Monoisotopic Mass | 464.24102 Da |
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IUPAC Name | (1r,2R,3S,4r,5R,6S)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate |
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Traditional Name | (1r,2R,3S,4r,5R,6S)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](OC(=O)C2=CC(CC=C(C)C)=C(O)C(CC=C(C)C)=C2)[C@@H]1O |
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InChI Identifier | InChI=1S/C25H36O8/c1-13(2)7-9-15-11-17(12-16(18(15)26)10-8-14(3)4)25(30)33-24-20(28)22(31-5)19(27)23(32-6)21(24)29/h7-8,11-12,19-24,26-29H,9-10H2,1-6H3/t19-,20-,21+,22+,23-,24+ |
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InChI Key | BJMIDAFUJXAPAF-STZFLSNASA-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 p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | p-Hydroxybenzoic acid alkyl esters |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- Benzoyl
- Phenol
- Cyclohexanol
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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