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CAS 68455-11-8

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2-Chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one

Description:
2-Chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one, with CAS number 68455-11-8, is a complex organic compound characterized by its multi-ring structure and various functional groups. This substance features a dibenzo[b,e][1,4]dioxepin core, which is a fused bicyclic system known for its stability and potential biological activity. The presence of hydroxyl (-OH) groups indicates that it may exhibit hydrogen bonding capabilities, influencing its solubility and reactivity. The chlorinated and methylated substituents suggest that it may have specific interactions in biological systems, potentially affecting its pharmacological properties. Additionally, the compound's structure includes a side chain with a 3-methyl-2-buten-1-yl group, which may contribute to its lipophilicity and overall molecular behavior. Overall, this compound's unique structural features may render it of interest in medicinal chemistry and pharmacology, although specific biological activities would require further investigation.
Formula:C21H21ClO6
InChI:InChI=1S/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3
InChI key:InChIKey=AINFZKIGIQBKDM-UHFFFAOYSA-N
SMILES:C(O)C1=C2C(C(=O)OC=3C(O2)=CC(O)=C(CC=C(C)C)C3C)=C(C)C(Cl)=C1O
Synonyms:
  • 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2-chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-butenyl)-
  • 11H-Dibenzo[b,e][1,4]dioxepin-11-one, 2-chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-
  • 2-Chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one
  • 2-Chloro-3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-butenyl)-11H-dibenzo(b,e)(1,4)dioxepin-11-one
  • Mollicellin D
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