Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 22:10:52 UTC |
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Updated at | 2022-09-10 22:10:52 UTC |
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NP-MRD ID | NP0305982 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione |
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Description | 13-(Butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione is found in Eremanthus glomerulatus. 13-(Butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]Hexadeca-5,7-diene-4,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C1(O)OC2CC3OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C23 InChI=1S/C19H24O6/c1-5-10(3)19(22)18(4)16-14(24-17(18)21)6-9(2)12-7-11(20)13(23-12)8-15(16)25-19/h6-7,10,13-16,22H,5,8H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H24O6 |
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Average Mass | 348.3950 Da |
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Monoisotopic Mass | 348.15729 Da |
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IUPAC Name | 13-(butan-2-yl)-13-hydroxy-7,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione |
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Traditional Name | 13-hydroxy-7,12-dimethyl-13-(sec-butyl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1(O)OC2CC3OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C23 |
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InChI Identifier | InChI=1S/C19H24O6/c1-5-10(3)19(22)18(4)16-14(24-17(18)21)6-9(2)12-7-11(20)13(23-12)8-15(16)25-19/h6-7,10,13-16,22H,5,8H2,1-4H3 |
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InChI Key | HWPGJJYBUBFFBD-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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- 3-furanone
- Gamma butyrolactone
- Dihydrofuran
- Tetrahydrofuran
- Vinylogous ester
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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