Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:57:25 UTC |
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Updated at | 2022-09-07 19:57:25 UTC |
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NP-MRD ID | NP0255448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1h-naphthalen-1-yl]prop-2-enoate |
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Description | Methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1h-naphthalen-1-yl]prop-2-enoate is found in Leucanthemopsis pulverulenta. Methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(=C)C1CCC(C)(O)C2CC(OC(C)=O)C(C)=CC12 InChI=1S/C18H26O5/c1-10-8-14-13(11(2)17(20)22-5)6-7-18(4,21)15(14)9-16(10)23-12(3)19/h8,13-16,21H,2,6-7,9H2,1,3-5H3 |
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Synonyms | Value | Source |
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Methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid | Generator |
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Chemical Formula | C18H26O5 |
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Average Mass | 322.4010 Da |
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Monoisotopic Mass | 322.17802 Da |
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IUPAC Name | methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate |
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Traditional Name | methyl 2-[6-(acetyloxy)-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=C)C1CCC(C)(O)C2CC(OC(C)=O)C(C)=CC12 |
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InChI Identifier | InChI=1S/C18H26O5/c1-10-8-14-13(11(2)17(20)22-5)6-7-18(4,21)15(14)9-16(10)23-12(3)19/h8,13-16,21H,2,6-7,9H2,1,3-5H3 |
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InChI Key | LUGXPUMBYOXGBW-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cadinane sesquiterpenoid
- Sesquiterpenoid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- 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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