Basic information
- CAS
24399-19-7- Standard SMILES
CC1=CC(=O)CC(C)(C)C12CCC(C)O2- InChIKey
AXQMCYYCOKLZPP-UHFFFAOYSA-N- Molecular formula
- C13H20O2
- Average molar mass
- 208.3 g/mol
- Monoisotopic mass
- 208.14632988
Overview
Theaspirone A is a member of cyclohexenones.
Names & identifiers
- Preferred name
- Theaspirone A
- IUPAC
- 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
Names & synonyms
Theaspirone ATheaspironeSCHEMBL11717026AXQMCYYCOKLZPP-UHFFFAOYSA-NCHEBI:1829802,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
Database identifiers
- CAS
24399-19-7- PubChem CID
- 5321925
- ChEBI
CHEBI:182980- Nikkaji
- J3.356.052D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 327
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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