CAS 122587-83-1

2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl ester, (2E)-

Description:

The chemical substance known as 2-Butenoic acid, 2-methyl-, with the specified stereochemistry and CAS number 122587-83-1, is a complex organic compound characterized by its multi-functional groups and stereochemical configuration. It features a butenoic acid backbone, indicating the presence of a carboxylic acid functional group, which contributes to its acidity and reactivity. The compound also contains multiple stereocenters, which suggests that it can exist in various stereoisomeric forms, potentially influencing its biological activity and interactions. The presence of an acetyloxy group indicates that it may participate in esterification reactions, while the furan moiety suggests potential for reactivity in organic synthesis. Additionally, the spirocyclic structure implies unique conformational properties that could affect its physical and chemical behavior. Overall, this compound's intricate structure and functional groups may confer specific properties, making it of interest in fields such as medicinal chemistry and materials science.

Formula: C₃₄H₄₈O₁₁

InChI: InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1

InChI key: InChIKey=JTNPKPFJZRMAJE-FKSBINAYSA-N

SMILES: C(OC(C)=O)[C@]12[C@@]3(CO3)CC[C@@H](OC(/C(=C/C)/C)=O)[C@@]1([C@](C[C@H](OC([C@H](CC)C)=O)C4=CC(=O)OC4)(C)[C@H](C)C[C@@H]2OC(C)=O)[H]

Synonyms:

• Ajugamarin G 1
• 2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(2,5-dihydro-5-oxo-3-furanyl)-2-(2-methyl-1-oxobutoxy)ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl ester, [1R-[1α,4β(E),4aβ,5β[S*(S*)],6α,8α,8aα]]-
• 2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl ester, (2E)-
• Spiro[naphthalene-1(2H),2′-oxirane], 2-butenoic acid deriv.

Ajugamarin G1

CAS: 122587-83-1

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Formula: C₃₄H₄₈O₁₁

Purity: Min. 95%

Molecular weight: 632.70 g/mol

Ref: 3D-XEA58783