5-Methyl-3A,4,7,7A-tetrahydro-isobenzofuran-1,3-dione
Basic information
- CAS
157380-36-4- Standard SMILES
CC1=CCC2C(=O)OC(=O)[C@@H]2C1- InChIKey
OEMSKMUAMXLNKL-COBSHVIPSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Names & identifiers
- Preferred name
- 5-Methyl-3A,4,7,7A-tetrahydro-isobenzofuran-1,3-dione
- IUPAC
- (3aR)-5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Names & synonyms
5-METHYL-3A,4,7,7A-TETRAHYDRO-ISOBENZOFURAN-1,3-DIONEAKOS006371282
Database identifiers
- CAS
157380-36-4- PubChem CID
- 45045238
- EC Number
- 150-630-6
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 277
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…