| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 17:47:47 UTC |
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| Updated at | 2022-09-03 17:47:47 UTC |
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| NP-MRD ID | NP0179587 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-9-(3-hydroxybutanoyl)-6a-methyl-9h,9ah-furo[2,3-h]isochromene-6,8-dione |
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| Description | 5-Chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-9-(3-hydroxybutanoyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-9-(3-hydroxybutanoyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione. |
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| Structure | CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)CC(C)O InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H29ClO6 |
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| Average Mass | 460.9500 Da |
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| Monoisotopic Mass | 460.16527 Da |
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| IUPAC Name | 5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-9-(3-hydroxybutanoyl)-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione |
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| Traditional Name | 5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-9-(3-hydroxybutanoyl)-6a-methyl-9H,9aH-furo[2,3-h]isochromene-6,8-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)CC(C)O |
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| InChI Identifier | InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3 |
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| InChI Key | GZKZGQBQFWIDTD-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- Alpha-acyloxy ketone
- Beta-hydroxy ketone
- Gamma butyrolactone
- Pyran
- 1,3-dicarbonyl compound
- Alpha-haloketone
- Alpha-chloroketone
- Oxolane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Chloroalkene
- Monocarboxylic acid or derivatives
- Haloalkene
- Organoheterocyclic compound
- Vinyl chloride
- Vinyl halide
- Organohalogen compound
- Organochloride
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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