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

• ChemBase ID: 126910
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: O=c1c2c(occ1c1ccc3OCOc3c1)cc(O)c(c2O)CC=C(C)C
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3
• InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162221236
• PubChem CID: 5810067
• CHEMBL: 412010
• Chemspider ID: 4709237
• Wikipedia Title: Derrubone

CALCULATED PROPERTIES

• Acid pKa: 6.421954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.683516
• LogD (pH = 7.4): 3.73276
• Log P: 4.7322383
• Molar Refractivity: 99.7117 cm^3
• Polarizability: 37.922253 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R