3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 187458
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H18O4/c1-12-16-9-10-18(23-14(3)21)13(2)19(16)24-20(22)17(12)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
• InChIKey: GYQQWGVGOLAXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164243368
• PubChem CID: 771028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1773596
• LogD (pH = 7.4): 4.1773596
• Log P: 4.1773596
• Molar Refractivity: 91.0573 cm^3
• Polarizability: 35.16383 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds