3,4-di-O-galloylquinic acid
Basic information
- CAS
86687-37-8- Standard SMILES
O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
SKUCQDOSGKINGP-YQMRLJPGSA-N- Molecular formula
- C21H20O14
- Average molar mass
- 496.4 g/mol
- Monoisotopic mass
- 496.08530531
Overview
3,4-Di-O-galloylquinic acid has been reported in Mycoacia fuscoatra and Quercus salicina with data available.
Names & identifiers
- Preferred name
- 3,4-di-O-galloylquinic acid
- IUPAC
- (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
- English name
- 3,4-di-O-galloylquinic acid
- Molecular formula
- C21H20O14
- Molecular weight
- 496.38
Names & synonyms
3,4-Di-O-galloylquinic acid86687-37-83,4-Dogqa(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohexane-1-carboxylic acidRefChem:90989DTXSID301007026orb1992517SCHEMBL31559144AKOS040734203T1240581,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Show more names
3,4-DI-ORTHO-GALLOYLQUINICACIDBenzoic acid, 3,4,5-trihydroxy-, 1,1'-[(1R,2R,3R,5S)-5-carboxy-3,5-dihydroxy-1,2-cyclohexanediyl] ester
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid(1S,3R,4R,5R)-4,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-1,3-dihydroxycyclohexanecarboxylic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 252 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 781
Physicochemical properties
- Boiling point
- 962.036 · 962.036±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.935 · 1.935±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.65 · 3.650±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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