Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 08:24:11 UTC |
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Updated at | 2022-09-04 08:24:11 UTC |
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NP-MRD ID | NP0191442 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol |
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Description | [3-Methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-2,3-dihydro-1H-inden-5-yl]methanol belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. [3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol is found in Ganoderma applanatum. [3-Methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-2,3-dihydro-1H-inden-5-yl]methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COCCC1=C(C)C2=C(C=C1CO)C(OC)C(C)(C)C2 InChI=1S/C17H26O3/c1-11-13(6-7-19-4)12(10-18)8-14-15(11)9-17(2,3)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H26O3 |
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Average Mass | 278.3920 Da |
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Monoisotopic Mass | 278.18819 Da |
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IUPAC Name | [3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-2,3-dihydro-1H-inden-5-yl]methanol |
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Traditional Name | [3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol |
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CAS Registry Number | Not Available |
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SMILES | COCCC1=C(C)C2=C(C=C1CO)C(OC)C(C)(C)C2 |
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InChI Identifier | InChI=1S/C17H26O3/c1-11-13(6-7-19-4)12(10-18)8-14-15(11)9-17(2,3)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3 |
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InChI Key | HKDHXZLREQAIPY-UHFFFAOYSA-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 indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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