4-(1,3-Benzodioxol-5-yl)-4-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
Basic information
- CAS
6270-88-8- Standard SMILES
COc1cc(CC(CC(=O)c2ccc3c(c2)OCO3)C(=O)O)cc(OC)c1OC- InChIKey
PAJSYZWOIGQAEI-UHFFFAOYSA-N- Molecular formula
- C21H22O8
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.13146766
Names & identifiers
- Preferred name
- 4-(1,3-Benzodioxol-5-yl)-4-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
- IUPAC
- 4-(1,3-benzodioxol-5-yl)-4-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
Names & synonyms
MLS0026079676270-88-8NSC36362DTXSID80284260HMS3085C19NSC-36362SMR0015267254-(Benzo[d][1,4,5-trimethoxybenzyl)butanoic acid4-(2H-1,3-Benzodioxol-5-yl)-4-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
Database identifiers
- CAS
6270-88-8- PubChem CID
- 235231
- DTXSID
DTXSID80284260
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 553
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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