Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:56:09 UTC |
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Updated at | 2022-09-03 23:56:09 UTC |
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NP-MRD ID | NP0184735 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4a-hydroxy-1-isopropyl-3a,8a-dimethyl-5-methylidene-3h,4h,6h,7h,8h,9h-cyclohexa[f]azulen-8-yl acetate |
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Description | 4A-hydroxy-3a,8a-dimethyl-5-methylidene-1-(propan-2-yl)-3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H-cyclohexa[f]azulen-8-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4a-hydroxy-1-isopropyl-3a,8a-dimethyl-5-methylidene-3h,4h,6h,7h,8h,9h-cyclohexa[f]azulen-8-yl acetate is found in Dictyota dichotoma and Dictyota divaricata. 4A-hydroxy-3a,8a-dimethyl-5-methylidene-1-(propan-2-yl)-3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H-cyclohexa[f]azulen-8-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1=CCC2(C)CC3(O)C(=C)CCC(OC(C)=O)C3(C)CC=C12 InChI=1S/C22H32O3/c1-14(2)17-9-11-20(5)13-22(24)15(3)7-8-19(25-16(4)23)21(22,6)12-10-18(17)20/h9-10,14,19,24H,3,7-8,11-13H2,1-2,4-6H3 |
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Synonyms | Value | Source |
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4a-Hydroxy-3a,8a-dimethyl-5-methylidene-1-(propan-2-yl)-3H,3ah,4H,4ah,5H,6H,7H,8H,8ah,9H-cyclohexa[F]azulen-8-yl acetic acid | Generator |
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Chemical Formula | C22H32O3 |
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Average Mass | 344.4950 Da |
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Monoisotopic Mass | 344.23514 Da |
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IUPAC Name | 4a-hydroxy-3a,8a-dimethyl-5-methylidene-1-(propan-2-yl)-3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H-cyclohexa[f]azulen-8-yl acetate |
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Traditional Name | 4a-hydroxy-1-isopropyl-3a,8a-dimethyl-5-methylidene-3H,4H,6H,7H,8H,9H-cyclohexa[f]azulen-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CCC2(C)CC3(O)C(=C)CCC(OC(C)=O)C3(C)CC=C12 |
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InChI Identifier | InChI=1S/C22H32O3/c1-14(2)17-9-11-20(5)13-22(24)15(3)7-8-19(25-16(4)23)21(22,6)12-10-18(17)20/h9-10,14,19,24H,3,7-8,11-13H2,1-2,4-6H3 |
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InChI Key | JUGUHBOSBPSHQY-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 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 | - Dolastane diterpenoid
- Diterpenoid
- Tertiary alcohol
- Cyclic 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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