Basic information
- Standard SMILES
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@]2(C#Cc1cccc(C)c1)OC(C)=O- InChIKey
MGHRKIMLUMPFKM-SFHLNBCPSA-N- Molecular formula
- C21H25NO4
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.17835828
Names & identifiers
- Preferred name
- (3aR,4S,7aR)-4-acetoxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester
- IUPAC
- methyl (3aR,4S,7aR)-4-acetyloxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
Names & synonyms
SCHEMBL12466248MGHRKIMLUMPFKM-SFHLNBCPSA-N(3aR,4S,7aR)-4-acetoxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 60141886
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 618
Related reactions
1 records
Compound notes
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