2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase ID: 305499
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc(c(c3=O)CC=C(C)C)c1ccc(cc1O)O)O
• Canonical SMILES: CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C
• InChI: InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
• InChIKey: XFFOMNJIDRDDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: morusin
• Synonyms: Morusin

Database IDs

• CAS Number: 62596-29-6

CALCULATED PROPERTIES

• Acid pKa: 7.4621387
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.213323
• LogD (pH = 7.4): 4.9213243
• Log P: 5.2180085
• Molar Refractivity: 120.866 cm^3
• Polarizability: 45.03789 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0