5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 304803
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9-10,21-22,24H,8H2,1-2H3
• InChIKey: VJDRSTHNWHVTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-prenylapigenin
• Synonyms: 6-Prenylapigenin

Database IDs

• CAS Number: 68097-13-2

CALCULATED PROPERTIES

• Acid pKa: 6.3898916
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3828506
• LogD (pH = 7.4): 3.3090782
• Log P: 4.435256
• Molar Refractivity: 97.1567 cm^3
• Polarizability: 36.045353 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0