Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:49:15 UTC |
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Updated at | 2022-09-09 21:49:15 UTC |
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NP-MRD ID | NP0290925 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]heptacosa-6,8,10,16,21,23,25-heptaene |
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Description | 4,15,15,19-Tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]Heptacosa-6,8,10,16,21,23,25-heptaene belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]heptacosa-6,8,10,16,21,23,25-heptaene is found in Uvaria lucida. 4,15,15,19-Tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]Heptacosa-6,8,10,16,21,23,25-heptaene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CCC3CC4=CC=CC=C4OC3(C)CC=CC(C)(C)CC1CC1=CC=CC=C1O2 InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H36O2 |
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Average Mass | 416.6050 Da |
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Monoisotopic Mass | 416.27153 Da |
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IUPAC Name | 4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]heptacosa-6,8,10,16,21,23,25-heptaene |
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Traditional Name | 4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.0⁴,¹³.0⁶,¹¹.0²¹,²⁶]heptacosa-6,8,10,16,21,23,25-heptaene |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3CC4=CC=CC=C4OC3(C)CC=CC(C)(C)CC1CC1=CC=CC=C1O2 |
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InChI Identifier | InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3 |
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InChI Key | ISSPUSZYYOWQJE-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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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 | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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