Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:59:03 UTC |
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Updated at | 2022-09-12 03:59:03 UTC |
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NP-MRD ID | NP0324116 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-1-benzopyran-3,5-diol |
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Description | (2S,3R)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-2H-1-benzopyran-3,5-diol belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (2s,3r)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-1-benzopyran-3,5-diol is found in Cannabis sativa. Based on a literature review very few articles have been published on (2S,3R)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-2H-1-benzopyran-3,5-diol. |
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Structure | CCCCCC1=CC(O)=C2C[C@@H](O)[C@](C)(CCC=C(C)C)OC2=C1 InChI=1S/C21H32O3/c1-5-6-7-10-16-12-18(22)17-14-20(23)21(4,24-19(17)13-16)11-8-9-15(2)3/h9,12-13,20,22-23H,5-8,10-11,14H2,1-4H3/t20-,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O3 |
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Average Mass | 332.4840 Da |
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Monoisotopic Mass | 332.23514 Da |
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IUPAC Name | (2S,3R)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-2H-1-benzopyran-3,5-diol |
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Traditional Name | (2S,3R)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-3,4-dihydro-1-benzopyran-3,5-diol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC(O)=C2C[C@@H](O)[C@](C)(CCC=C(C)C)OC2=C1 |
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InChI Identifier | InChI=1S/C21H32O3/c1-5-6-7-10-16-12-18(22)17-14-20(23)21(4,24-19(17)13-16)11-8-9-15(2)3/h9,12-13,20,22-23H,5-8,10-11,14H2,1-4H3/t20-,21+/m1/s1 |
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InChI Key | ITDDKOGKAGSKEJ-RTWAWAEBSA-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Secondary alcohol
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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