| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:41:52 UTC |
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| Updated at | 2022-09-08 05:41:52 UTC |
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| NP-MRD ID | NP0262742 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-methoxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.0⁴,¹²]dodec-7-en-10-one |
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| Description | 3-Methoxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.0⁴,¹²]Dodec-7-en-10-one belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 3-Methoxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.0⁴,¹²]Dodec-7-en-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1OC2OC(=O)C(C)C3=C(CCC1C23)C1(C)CCCC(C)(C)C1 InChI=1S/C21H32O4/c1-12-15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24-17(12)22)25-18(13)23-5/h12-13,16,18-19H,6-11H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H32O4 |
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| Average Mass | 348.4830 Da |
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| Monoisotopic Mass | 348.23006 Da |
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| IUPAC Name | 3-methoxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.0⁴,¹²]dodec-7-en-10-one |
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| Traditional Name | 3-methoxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.0⁴,¹²]dodec-7-en-10-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1OC2OC(=O)C(C)C3=C(CCC1C23)C1(C)CCCC(C)(C)C1 |
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| InChI Identifier | InChI=1S/C21H32O4/c1-12-15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24-17(12)22)25-18(13)23-5/h12-13,16,18-19H,6-11H2,1-5H3 |
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| InChI Key | WUMDTWIDBHUJRI-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Furopyrans |
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| Alternative Parents | |
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| Substituents | - Furopyran
- Delta valerolactone
- Delta_valerolactone
- Pyran
- Oxane
- Furan
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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