5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 126226
• Molecular Formular: C20H20O9
• Molecular Mass: 404.3674
• Monoisotopic Mass: 404.11073222
• SMILES: COc1cc(c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(O)cc1OC
• Canonical SMILES: COc1cc(O)c(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC
• InChI: InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3
• InChIKey: USWPTYUGAMOLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: brickellin
• Synonyms: Brickellin

Database IDs

• CAS Number: 90357-63-4
• PubChem SID: 162220566
• PubChem CID: 13871363
• CHEMBL: 484666
• Chemspider ID: 10289865
• Wikipedia Title: Brickellin

CALCULATED PROPERTIES

• Acid pKa: 8.332324
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.2449386
• LogD (pH = 7.4): 2.1969528
• Log P: 2.2455723
• Molar Refractivity: 103.5044 cm^3
• Polarizability: 39.207287 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.443 g/mL