7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-3-benzyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 187009
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(OCO2)cc1)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c(OCC(=O)c3ccc4c(c3)OCO4)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C27H22O6/c1-16-20-9-11-23(30-14-22(28)19-8-10-24-25(13-19)32-15-31-24)17(2)26(20)33-27(29)21(16)12-18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: ZXGTZCQHTFECGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-3-benzyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164242919
• PubChem CID: 983932

CALCULATED PROPERTIES

• Acid pKa: 16.693975
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2678833
• LogD (pH = 7.4): 5.2678833
• Log P: 5.2678833
• Molar Refractivity: 122.0567 cm^3
• Polarizability: 47.20801 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds