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

• ChemBase ID: 305478
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(c(c2=O)CC=C(C)C)c1ccc(cc1O)O)O)O
• Canonical SMILES: CC(=CCc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccc(cc1O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3
• InChIKey: UWQYBLOHTQWSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: mulberrin
• Synonyms: Kuwanon C; Mulberrin

Database IDs

• CAS Number: 62949-79-5

CALCULATED PROPERTIES

• Acid pKa: 6.3752265
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.6882415
• LogD (pH = 7.4): 4.573749
• Log P: 5.742387
• Molar Refractivity: 122.6963 cm^3
• Polarizability: 45.6166 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0