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

• ChemBase ID: 305919
• Molecular Formular: C25H24O5
• Molecular Mass: 404.45506
• Monoisotopic Mass: 404.16237387
• SMILES: c1(c(c(c2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C
• InChI: InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3
• InChIKey: CUDNUXBRPAPDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121747-90-8

CALCULATED PROPERTIES

• Acid pKa: 6.362266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.9540167
• LogD (pH = 7.4): 4.8722324
• Log P: 6.0096283
• Molar Refractivity: 118.3382 cm^3
• Polarizability: 44.42557 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder