Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 12:25:05 UTC |
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Updated at | 2022-09-07 12:25:06 UTC |
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NP-MRD ID | NP0249762 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]undecan-2-yl}methyl acetate |
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Description | {10,11-Dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]Undecan-2-yl}methyl acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. {10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]undecan-2-yl}methyl acetate is found in Reboulia hemisphaerica. {10,11-Dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]Undecan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(C)CCCC2(C)C3C4C(O)C12C(O)C34C InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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{10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0,.0,]undecan-2-yl}methyl acetic acid | Generator | {10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]undecan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H26O4 |
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Average Mass | 294.3910 Da |
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Monoisotopic Mass | 294.18311 Da |
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IUPAC Name | {10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]undecan-2-yl}methyl acetate |
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Traditional Name | {10,11-dihydroxy-2,6,8-trimethyltetracyclo[6.2.1.0¹,⁶.0⁷,⁹]undecan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(C)CCCC2(C)C3C4C(O)C12C(O)C34C |
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InChI Identifier | InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 |
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InChI Key | KIBPNLSEEZDEIL-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bornane monoterpenoid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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