| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 02:13:31 UTC |
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| Updated at | 2022-09-03 02:13:31 UTC |
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| NP-MRD ID | NP0166785 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (11r)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-6-one |
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| Description | (11R)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,7-trien-6-one belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. (11r)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-6-one is found in Hericium erinaceus. Based on a literature review very few articles have been published on (11R)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,7-trien-6-one. |
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| Structure | COC1=C2CC[C@](C)(CC(=O)C=C(C)C)OC2=CC2=C1COC2=O InChI=1S/C19H22O5/c1-11(2)7-12(20)9-19(3)6-5-13-16(24-19)8-14-15(17(13)22-4)10-23-18(14)21/h7-8H,5-6,9-10H2,1-4H3/t19-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H22O5 |
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| Average Mass | 330.3800 Da |
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| Monoisotopic Mass | 330.14672 Da |
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| IUPAC Name | (11R)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-6-one |
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| Traditional Name | (11R)-2-methoxy-11-methyl-11-(4-methyl-2-oxopent-3-en-1-yl)-5,10-dioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2CC[C@](C)(CC(=O)C=C(C)C)OC2=CC2=C1COC2=O |
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| InChI Identifier | InChI=1S/C19H22O5/c1-11(2)7-12(20)9-19(3)6-5-13-16(24-19)8-14-15(17(13)22-4)10-23-18(14)21/h7-8H,5-6,9-10H2,1-4H3/t19-/m1/s1 |
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| InChI Key | OCHCNUKKKNZUFY-LJQANCHMSA-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 phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isocoumarans |
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| Sub Class | Isobenzofuranones |
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| Direct Parent | Phthalides |
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| Alternative Parents | |
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| Substituents | - Chromane
- Benzopyran
- Phthalide
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Lactone
- Ketone
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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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