3,4-Dihydroxy-5-{[3,4,5-tris(acetyloxy)benzoyl]oxy}benzoic acid
Basic information
- Standard SMILES
CC(=O)Oc1cc(C(=O)Oc2cc(C(=O)O)cc(O)c2O)cc(OC(C)=O)c1OC(C)=O- InChIKey
SJUICWRGMCUHTB-UHFFFAOYSA-N- Molecular formula
- C20H16O12
- Average molar mass
- 448.3 g/mol
- Monoisotopic mass
- 448.06417594
Names & identifiers
- Preferred name
- 3,4-Dihydroxy-5-{[3,4,5-tris(acetyloxy)benzoyl]oxy}benzoic acid
- IUPAC
- 3,4-dihydroxy-5-(3,4,5-triacetyloxybenzoyl)oxybenzoic acid
Names & synonyms
SCHEMBL1172706DTXSID90937770NS000135823,4-Dihydroxy-5-{[3,4,5-tris(acetyloxy)benzoyl]oxy}benzoic acid
Database identifiers
- PubChem CID
- 28219
- DTXSID
DTXSID90937770
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 723
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Compound notes
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