Barbatic acid
Basic information
- CAS
17636-16-7- Standard SMILES
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C- InChIKey
NMKBRSYSHBPUPY-UHFFFAOYSA-N- Molecular formula
- C19H20O7
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.12090297
Overview
Barbatic acid is a carbonyl compound.
Names & identifiers
- Preferred name
- Barbatic acid
- IUPAC
- 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid
- English name
- 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethylbenzoic acid
- Molecular formula
- C19H20O7
- Molecular weight
- 360.36
Names & synonyms
Barbatic acid17636-16-7RefChem:9167112-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acidBenzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-2-hydroxy-4-[(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy]-3,6-dimethylbenzoic acidBarbatinic acidSMR000386935Barbatinsaure2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethylbenzoic acidMLS000563514MLS001049103
Show more names
Benzoic acid, 2-hydroxy-4-[(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy]-3,6-dimethyl-
orb1941849CHEMBL1902081SCHEMBL18622144SCHEMBL29662752SCHEMBL29662753DTXSID40170115CHEBI:144123HMS2270A11
Database identifiers
- CAS
17636-16-7- PubChem CID
- 167666
- DTXSID
DTXSID40170115- ChEMBL
CHEMBL1902081- ChEBI
CHEBI:144123- Nikkaji
- J615.549I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Melting point
- 191 °C · 191 °C
- Boiling point
- 574.5 · 574.5±50.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- pka
- 2.68 · 2.68±0.25(Predicted)
Chemistry & industry
Applications
UsesBarbatic Acid has been used to determine anti-tumor activity of active compounds extracted from Ramalina conduplicans in H22 tumor-bearing mice
Additional notes
DefinitionChEBI: Barbatic acid is a carbonyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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