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CAS 117458-35-2

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Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester

Description:
The chemical substance known as Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, with the CAS number 117458-35-2, is a complex organic compound characterized by its multi-functional groups and stereochemistry. It features a benzoic acid moiety, which contributes to its acidity and potential for forming salts and esters. The presence of chlorine, hydroxy, and methoxy groups indicates that it may exhibit diverse reactivity and solubility properties, making it potentially useful in various chemical applications. The stereochemical descriptors (2R,2aS,4aR,7R,7aS,7bR) suggest that the compound has multiple chiral centers, which can influence its biological activity and interactions with other molecules. The octahydro structure indicates a saturated cyclic framework, which may contribute to its stability and conformational flexibility. Overall, this compound's unique structure suggests potential applications in pharmaceuticals, agrochemicals, or as a synthetic intermediate, although specific properties such as melting point, boiling point, and solubility would require empirical data for precise characterization.
Formula:C24H29ClO8
InChI:InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1
InChI key:InChIKey=RCBZBPPFXBBNCD-IQEKTTGQSA-N
SMILES:C[C@@]12[C@@](O)([C@H](OC(=O)C3=C(C)C(Cl)=C(OC)C=C3O)C1)C(C=O)=C[C@@]4(O)[C@@]2([C@@H](O)C(C)(C)C4)[H]
Synonyms:
  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
  • 1H-Cyclobut[e]indene, benzoic acid deriv.
  • CH 205-E
  • Melledonal C
  • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2α,2aβ,4aα,7β,7aα,7bβ)]-
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