Basic information
- Standard SMILES
CCC(=O)O[C@@]1(C#Cc2cccc(C)c2)CCC[C@@H]2[C@H]1CCN2C(=O)OC- InChIKey
DUGKOHIEDYCICJ-WOIUINJBSA-N- Molecular formula
- C22H27NO4
- Average molar mass
- 369.5 g/mol
- Monoisotopic mass
- 369.19400834
Names & identifiers
- Preferred name
- (3aR,4S,7aR)-4-propionyloxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester
- IUPAC
- methyl (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-propanoyloxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
Names & synonyms
SCHEMBL12466347DUGKOHIEDYCICJ-WOIUINJBSA-N(3aR,4S,7aR)-4-propionyloxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 60141887
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 633
Related reactions
1 records
Compound notes
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