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

• ChemBase ID: 126584
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: O=c1c2c(O)c(OC)c(OC)cc2oc(c1OC)c1ccc(O)c(OC)c1
• Canonical SMILES: COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)OC
• InChI: InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
• InChIKey: NBVTYGIYKCPHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: chrysosplenetin
• Synonyms: Chrysosplenetin B; 3,6,7,3'-tetra-methylquercetagetin; Quercetagetin 3,6,7,3'-tetramethyl ether; Chrysosplenetin; Chrysosplenol B; Chrysosplenetin

Database IDs

• CAS Number: 69234-29-3; 603-56-5
• PubChem SID: 162220914
• PubChem CID: 5281608
• Chemspider ID: 4444927
• Wikipedia Title: Chrysosplenetin

CALCULATED PROPERTIES

• Acid pKa: 7.712977
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.4006157
• LogD (pH = 7.4): 2.2298439
• Log P: 2.4032438
• Molar Refractivity: 97.0412 cm^3
• Polarizability: 36.656273 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder
• Density: 1.448 g/mL

Product Information

• Purity: 99.0