3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 305705
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(c(c1O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)ccc(c2)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3
• InChIKey: NNCFAUGCNTZUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxychromen-4-one
• Synonyms: Eurycarpin A

Database IDs

• CAS Number: 166547-20-2

CALCULATED PROPERTIES

• Acid pKa: 6.4671474
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1112204
• LogD (pH = 7.4): 3.1572473
• Log P: 4.1554394
• Molar Refractivity: 95.9257 cm^3
• Polarizability: 36.04581 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder