Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:48:13 UTC |
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Updated at | 2022-09-07 20:48:14 UTC |
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NP-MRD ID | NP0256086 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-trien-1-ol |
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Description | 5-Methoxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]Pentadeca-3,5,7-trien-1-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-trien-1-ol is found in Chamaecyparis formosensis. 5-Methoxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]Pentadeca-3,5,7-trien-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C(CCC3C(C)(C)CCCC3(O)C2)C=C1C(C)C InChI=1S/C21H32O2/c1-14(2)17-11-15-7-8-19-20(3,4)9-6-10-21(19,22)13-16(15)12-18(17)23-5/h11-12,14,19,22H,6-10,13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O2 |
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Average Mass | 316.4850 Da |
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Monoisotopic Mass | 316.24023 Da |
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IUPAC Name | 5-methoxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-trien-1-ol |
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Traditional Name | 6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-trien-1-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(CCC3C(C)(C)CCCC3(O)C2)C=C1C(C)C |
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InChI Identifier | InChI=1S/C21H32O2/c1-14(2)17-11-15-7-8-19-20(3,4)9-6-10-21(19,22)13-16(15)12-18(17)23-5/h11-12,14,19,22H,6-10,13H2,1-5H3 |
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InChI Key | VYTJHRLRPJAMJT-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Abeoabietane diterpenoid
- Anisole
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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