Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 06:00:21 UTC |
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Updated at | 2022-09-02 06:00:21 UTC |
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NP-MRD ID | NP0150018 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoate |
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Description | Methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(=CCC1C(=C)CCC2C(C)(C)C(O)CCC12C)C1CO1 InChI=1S/C21H32O4/c1-13-6-9-17-20(2,3)18(22)10-11-21(17,4)15(13)8-7-14(16-12-25-16)19(23)24-5/h7,15-18,22H,1,6,8-12H2,2-5H3 |
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Synonyms | Value | Source |
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Methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoic acid | Generator |
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Chemical Formula | C21H32O4 |
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Average Mass | 348.4830 Da |
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Monoisotopic Mass | 348.23006 Da |
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IUPAC Name | methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoate |
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Traditional Name | methyl 4-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-2-(oxiran-2-yl)but-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=CCC1C(=C)CCC2C(C)(C)C(O)CCC12C)C1CO1 |
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InChI Identifier | InChI=1S/C21H32O4/c1-13-6-9-17-20(2,3)18(22)10-11-21(17,4)15(13)8-7-14(16-12-25-16)19(23)24-5/h7,15-18,22H,1,6,8-12H2,2-5H3 |
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InChI Key | SMMODFYAPGMQAN-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Labdane diterpenoid
- Diterpenoid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Oxirane
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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