5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 305944
• Molecular Formular: C25H24O5
• Molecular Mass: 404.45506
• Monoisotopic Mass: 404.16237387
• SMILES: c12c(c(c3c(c1CC=C(C)C)occ(c3=O)c1ccc(cc1)O)O)C=CC(O2)(C)C
• Canonical SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C
• InChI: InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
• InChIKey: HGHOPAZIUPORIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: warangalone
• Synonyms: Scandenone; Warangalone

Database IDs

• CAS Number: 4449-55-2

CALCULATED PROPERTIES

• Acid pKa: 7.2043524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.0012007
• LogD (pH = 7.4): 5.5983624
• Log P: 6.0096283
• Molar Refractivity: 118.3382 cm^3
• Polarizability: 44.42702 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder