Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

Base Information

• Chemical Name: Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
• CAS No.: 88165-26-8
• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.245
• European Community (EC) Number: 813-676-4
• DSSTox Substance ID: DTXSID801118331
• Nikkaji Number: J1.647.513K
• Mol file: 88165-26-8.mol

Synonyms:SCHEMBL3002598;DTXSID801118331;88165-26-8;Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate;(3aR)-2,2-Dimethyl-7beta-hydroxy-3abeta,6,7,7abeta-tetrahydro-1,3-benzodioxole-5-carboxylic acid methyl ester

Chemical Property of Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 228.09977361
• Heavy Atom Count: 16
• Complexity: 333

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(OC2C=C(CC(C2O1)O)C(=O)OC)C
• Isomeric SMILES: CC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)O)C(=O)OC)C
• Uses: Methyl (3aR,7R,7aS)-3a,6,7,7a-Tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate is an intermediate in the synthesis of (3aR,7R,7aR)-3a,6,7,7a-Tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-methyl ester 1,3-benzodioxole-5-carboxylic acid (T237505), a reactant in the preparation of aminocyclohexenylcarboxylates and related compounds as neuraminidase inhibitors.