5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306168
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(cc(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
• InChIKey: YGCCASGFIOIXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: lupiwighteone
• Synonyms: Lupiwighteone

Database IDs

• CAS Number: 104691-86-3

CALCULATED PROPERTIES

• Acid pKa: 6.3792367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.7518563
• LogD (pH = 7.4): 3.6950603
• Log P: 4.8054395
• Molar Refractivity: 95.9257 cm^3
• Polarizability: 36.046574 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder