[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Basic information
- CAS
175773-90-7- Standard SMILES
CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(OC(C)=O)C2CO1- InChIKey
MMOJJYPBNVVCGY-NJHPPEEMSA-N- Molecular formula
- C21H27ClO5
- Average molar mass
- 394.9 g/mol
- Monoisotopic mass
- 394.1547017
Names & identifiers
- Preferred name
- [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
- IUPAC
- [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Names & synonyms
[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetateFO-4164 VIII6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-
Database identifiers
- CAS
175773-90-7- PubChem CID
- 6443572
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 746
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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