| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 16:55:27 UTC |
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| Updated at | 2022-09-10 16:55:27 UTC |
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| NP-MRD ID | NP0302985 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecan]-6'-ylmethyl acetate |
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| Description | [7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]Tetradecane]-6'-yl]methyl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecan]-6'-ylmethyl acetate is found in Teucrium oliverianum. [7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]Tetradecane]-6'-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)OCC12C(CC3(C)OC4(CC3(C)C1(CCC(=O)C21CO1)O4)C1=COC=C1)OC(C)=O InChI=1S/C24H28O9/c1-14(25)29-12-21-18(31-15(2)26)9-20(4)19(3)11-23(32-20,16-6-8-28-10-16)33-24(19,21)7-5-17(27)22(21)13-30-22/h6,8,10,18H,5,7,9,11-13H2,1-4H3 |
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| Synonyms | | Value | Source |
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| [7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0,.0,]tetradecane]-6'-yl]methyl acetic acid | Generator | | [7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-yl]methyl acetic acid | Generator |
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| Chemical Formula | C24H28O9 |
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| Average Mass | 460.4790 Da |
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| Monoisotopic Mass | 460.17333 Da |
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| IUPAC Name | [7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-yl]methyl acetate |
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| Traditional Name | 7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-ylmethyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OCC12C(CC3(C)OC4(CC3(C)C1(CCC(=O)C21CO1)O4)C1=COC=C1)OC(C)=O |
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| InChI Identifier | InChI=1S/C24H28O9/c1-14(25)29-12-21-18(31-15(2)26)9-20(4)19(3)11-23(32-20,16-6-8-28-10-16)33-24(19,21)7-5-17(27)22(21)13-30-22/h6,8,10,18H,5,7,9,11-13H2,1-4H3 |
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| InChI Key | PVDDMXMYNHAGMK-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthofurans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthofurans |
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| Alternative Parents | |
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| Substituents | - Naphthofuran
- Ketal
- Meta-dioxane
- Dicarboxylic acid or derivatives
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Acetal
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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