Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:31:20 UTC |
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Updated at | 2022-09-07 20:31:20 UTC |
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NP-MRD ID | NP0255876 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,8r,9s,10r)-9-(7-methoxy-2h-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0¹,⁵]undec-5-en-7-one |
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Description | (1R,8R,9S,10R)-9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0¹,⁵]Undec-5-en-7-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (1r,8r,9s,10r)-9-(7-methoxy-2h-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0¹,⁵]undec-5-en-7-one is found in Ocotea bullata. Based on a literature review very few articles have been published on (1R,8R,9S,10R)-9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0¹,⁵]Undec-5-en-7-one. |
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Structure | COC1=C2OCOC2=CC(=C1)[C@@H]1[C@@H](C)[C@]23C[C@@]1(CC=C)C(=O)C=C2OCO3 InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18+,20+,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22O6 |
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Average Mass | 370.4010 Da |
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Monoisotopic Mass | 370.14164 Da |
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IUPAC Name | (1R,8R,9S,10R)-9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0^{1,5}]undec-5-en-7-one |
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Traditional Name | (1R,8R,9S,10R)-9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-10-methyl-8-(prop-2-en-1-yl)-2,4-dioxatricyclo[6.2.1.0^{1,5}]undec-5-en-7-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC(=C1)[C@@H]1[C@@H](C)[C@]23C[C@@]1(CC=C)C(=O)C=C2OCO3 |
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InChI Identifier | InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18+,20+,21-/m1/s1 |
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InChI Key | VMBFNOIPGQFDTB-ASHMLNKQSA-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Anisole
- Cyclohexenone
- Alkyl aryl ether
- Benzenoid
- Vinylogous ester
- Meta-dioxolane
- Ketone
- Oxacycle
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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