Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 02:16:48 UTC |
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Updated at | 2022-09-02 02:16:49 UTC |
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NP-MRD ID | NP0146808 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-1(21),3,5(9),10,13,15,19-heptaen-12-one |
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Description | 10-Hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]Henicosa-1(13),3(11),4,9,14(19),15,20-heptaen-12-one belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 10-Hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]Henicosa-1(13),3(11),4,9,14(19),15,20-heptaen-12-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(O)C1CC2=C(O)C3=C(OC4=C(C3=O)C3=C(OC(C)(C)C=C3)C=C4)C=C2O1 InChI=1S/C23H22O6/c1-22(2)8-7-11-13(29-22)5-6-14-18(11)21(25)19-16(27-14)10-15-12(20(19)24)9-17(28-15)23(3,4)26/h5-8,10,17,24,26H,9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H22O6 |
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Average Mass | 394.4230 Da |
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Monoisotopic Mass | 394.14164 Da |
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IUPAC Name | 10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-1(13),3(11),4,9,14(19),15,20-heptaen-12-one |
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Traditional Name | 10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-1(13),3(11),4,9,14(19),15,20-heptaen-12-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C1CC2=C(O)C3=C(OC4=C(C3=O)C3=C(OC(C)(C)C=C3)C=C4)C=C2O1 |
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InChI Identifier | InChI=1S/C23H22O6/c1-22(2)8-7-11-13(29-22)5-6-14-18(11)21(25)19-16(27-14)10-15-12(20(19)24)9-17(28-15)23(3,4)26/h5-8,10,17,24,26H,9H2,1-4H3 |
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InChI Key | XSIMSXOSXLZQRA-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 pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Furanochromone
- 2,2-dimethyl-1-benzopyran
- Chromone
- Coumaran
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Vinylogous acid
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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