9-[(2-methoxyphenyl)methoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 188326
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H20O4/c1-13-10-18(24-12-14-6-3-4-9-17(14)23-2)20-15-7-5-8-16(15)21(22)25-19(20)11-13/h3-4,6,9-11H,5,7-8,12H2,1-2H3
• InChIKey: OAXYXXARMJVCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-methoxyphenyl)methoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-[(2-methoxyphenyl)methoxy]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164244236
• PubChem CID: 904197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3816996
• LogD (pH = 7.4): 4.3816996
• Log P: 4.3816996
• Molar Refractivity: 95.5667 cm^3
• Polarizability: 36.881714 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds