4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid

• ChemBase ID: 127640
• Molecular Formular: C24H20O10
• Molecular Mass: 468.4096
• Monoisotopic Mass: 468.10564684
• SMILES: O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c1c(cc(OC(=O)c2c(cc(O)cc2O)C)cc1O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
• InChIKey: ATQPZSQVWCPVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid
• IUPAC Traditional name: gyrophoric acid
• Synonyms: Gyrophoric acid; Triorsellinic acid; Gyrophoric acid

Database IDs

• CAS Number: 548-89-0
• PubChem SID: 162221958
• PubChem CID: 135728
• CHEMBL: 470648
• Chemspider ID: 119550
• Wikipedia Title: Gyrophoric_acid

CALCULATED PROPERTIES

• Acid pKa: 2.8407047
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.6240144
• LogD (pH = 7.4): 3.709568
• Log P: 7.2297025
• Molar Refractivity: 119.9672 cm^3
• Polarizability: 44.83416 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Classification: Genuine Natural Compounds