Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 20:23:31 UTC |
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Updated at | 2022-09-11 20:23:31 UTC |
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NP-MRD ID | NP0319389 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4as,5'r,8ar)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,8,8a-tetrahydro-2h-spiro[naphthalene-1,3'-oxolane]-2',7-dione |
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Description | (1R,2R,4aS,5'R,8aR)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1r,2r,4as,5'r,8ar)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,8,8a-tetrahydro-2h-spiro[naphthalene-1,3'-oxolane]-2',7-dione is found in Croton schiedeanus. Based on a literature review very few articles have been published on (1R,2R,4aS,5'R,8aR)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione. |
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Structure | C[C@@H]1CC[C@]2(O)C=CC(=O)C[C@@H]2[C@@]11C[C@@H](OC1=O)C1=COC=C1 InChI=1S/C18H20O5/c1-11-2-5-17(21)6-3-13(19)8-15(17)18(11)9-14(23-16(18)20)12-4-7-22-10-12/h3-4,6-7,10-11,14-15,21H,2,5,8-9H2,1H3/t11-,14-,15+,17+,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H20O5 |
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Average Mass | 316.3530 Da |
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Monoisotopic Mass | 316.13107 Da |
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IUPAC Name | (1R,2R,4aS,5'R,8aR)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione |
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Traditional Name | (1R,2R,4aS,5'R,8aR)-5'-(furan-3-yl)-4a-hydroxy-2-methyl-3,4,8,8a-tetrahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@]2(O)C=CC(=O)C[C@@H]2[C@@]11C[C@@H](OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C18H20O5/c1-11-2-5-17(21)6-3-13(19)8-15(17)18(11)9-14(23-16(18)20)12-4-7-22-10-12/h3-4,6-7,10-11,14-15,21H,2,5,8-9H2,1H3/t11-,14-,15+,17+,18-/m1/s1 |
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InChI Key | GVAHPQGSIBNUKI-WUARAQQHSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Gamma butyrolactone
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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