Mandelic acid, alpha-(3-methyl-1-pentynyl)-, 3-quinuclidinyl ester
Basic information
- CAS
101711-10-8- Standard SMILES
CCC(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1- InChIKey
ILCDYUPSRCDDOW-UHFFFAOYSA-N- Molecular formula
- C21H27NO3
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.19909372
Names & identifiers
- Preferred name
- Mandelic acid, alpha-(3-methyl-1-pentynyl)-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhept-3-ynoate
- English name
- 3-Quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate A
- Molecular formula
- C21H27NO3
- Molecular weight
- 341.448
Names & synonyms
3-Quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate A101711-10-83-Quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate BRefChem:351912Mandelic acid, alpha-(3-methyl-1-pentynyl)-, 3-quinuclidinyl ester1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhept-3-ynoateDTXSID70906565MANDELIC ACID, alpha-(3-METHYL-1-PENTYNYL)-, 3-QUINUCLIDINYL ESTER1-Azabicyclo[2.2.2]octan-8-yl 2-hydroxy-5-methyl-2-phenylhept-3-ynoate
Database identifiers
- CAS
101711-10-8- PubChem CID
- 58820
- DTXSID
DTXSID70906565- Nikkaji
- J147.724B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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