Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:33:03 UTC |
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Updated at | 2022-09-12 11:33:03 UTC |
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NP-MRD ID | NP0328245 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-hexahydrospiro[naphthalene-1,2'-oxiran]-8a-ylmethyl acetate |
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Description | [2-(Acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-hexahydrospiro[naphthalene-1,2'-oxiran]-8a-ylmethyl acetate is found in Teucrium oliverianum. [2-(Acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)C(O)C2(COC(C)=O)C(CCC(OC(C)=O)C22CO2)C1(C)CCC1=COC=C1 InChI=1S/C24H32O8/c1-14-20(27)21(28)23(12-30-15(2)25)18(22(14,4)9-7-17-8-10-29-11-17)5-6-19(32-16(3)26)24(23)13-31-24/h8,10-11,14,18-19,21,28H,5-7,9,12-13H2,1-4H3 |
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Synonyms | Value | Source |
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[2-(Acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetic acid | Generator |
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Chemical Formula | C24H32O8 |
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Average Mass | 448.5120 Da |
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Monoisotopic Mass | 448.20972 Da |
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IUPAC Name | [2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate |
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Traditional Name | 2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6-dimethyl-7-oxo-hexahydrospiro[naphthalene-1,2'-oxirane]-8a-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)C(O)C2(COC(C)=O)C(CCC(OC(C)=O)C22CO2)C1(C)CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C24H32O8/c1-14-20(27)21(28)23(12-30-15(2)25)18(22(14,4)9-7-17-8-10-29-11-17)5-6-19(32-16(3)26)24(23)13-31-24/h8,10-11,14,18-19,21,28H,5-7,9,12-13H2,1-4H3 |
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InChI Key | GTJXDGIYMWUALM-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Cyclic alcohol
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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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