8-methoxy-4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 190314
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC=C(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC=C(C)C
• InChI: InChI=1S/C20H20O4/c1-12(2)9-10-23-18-8-7-16-15-6-5-14(22-4)11-17(15)20(21)24-19(16)13(18)3/h5-9,11H,10H2,1-4H3
• InChIKey: KILJBVGZMWNYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 8-methoxy-4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164246224
• PubChem CID: 800806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4846525
• LogD (pH = 7.4): 4.4846525
• Log P: 4.4846525
• Molar Refractivity: 94.0249 cm^3
• Polarizability: 37.042152 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds