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

• ChemBase ID: 305356
• Molecular Formular: C18H16O8
• Molecular Mass: 360.31484
• Monoisotopic Mass: 360.08451747
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)O)O)OC)OC
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O
• InChI: InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
• InChIKey: BYWLLSQTJBXAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: chrysosplenol D
• Synonyms: Chrysosplenol D

Database IDs

• CAS Number: 14965-20-9

CALCULATED PROPERTIES

• Acid pKa: 7.67394
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.2544734
• LogD (pH = 7.4): 2.0651057
• Log P: 2.2573497
• Molar Refractivity: 92.5589 cm^3
• Polarizability: 34.760437 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5