Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 03:13:29 UTC |
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Updated at | 2022-09-02 03:13:29 UTC |
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NP-MRD ID | NP0147590 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate |
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Description | 2-{4,13-Dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 2-{4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate is found in Croton sublyratus. 2-{4,13-Dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC(CC12C(O)OCC34C(CC1=C)OC(=O)C3=CC(O)CC24)C1=COC=C1 InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3 |
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Synonyms | Value | Source |
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2-{4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0,.0,]pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetic acid | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | 2-{4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate |
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Traditional Name | 2-{4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadec-5-en-12-yl}-1-(furan-3-yl)ethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC(CC12C(O)OCC34C(CC1=C)OC(=O)C3=CC(O)CC24)C1=COC=C1 |
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InChI Identifier | InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3 |
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InChI Key | CRUGKFQBOCUEHC-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Furan
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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