| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 23:08:47 UTC |
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| Updated at | 2022-09-10 23:08:47 UTC |
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| NP-MRD ID | NP0306582 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-[(6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one |
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| Description | 7-[(6-Hydroxy-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7-[(6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one is found in Artemisia tripartita. 7-[(6-Hydroxy-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OCC1(C)C(C)CC=C2C1CCC(O)C2(C)C InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H34O6 |
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| Average Mass | 442.5520 Da |
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| Monoisotopic Mass | 442.23554 Da |
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| IUPAC Name | 7-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one |
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| Traditional Name | 7-[(6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OCC1(C)C(C)CC=C2C1CCC(O)C2(C)C |
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| InChI Identifier | InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3 |
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| InChI Key | ZHXXIJSSOFKSHT-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | 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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Coumarins and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Coumarins and derivatives |
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| Alternative Parents | |
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| Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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