6-methyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 187339
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O[C@H](C(=O)c1ccccc1)C)CCC3
• Canonical SMILES: C[C@@H](C(=O)c1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O4/c1-13-19(25-14(2)20(23)15-7-4-3-5-8-15)12-11-17-16-9-6-10-18(16)22(24)26-21(13)17/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3/t14-/m0/s1
• InChIKey: GSEOBYJTSSFFMK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6-methyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164243249
• PubChem CID: 7077895

CALCULATED PROPERTIES

• Acid pKa: 16.94134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6158843
• LogD (pH = 7.4): 4.6158843
• Log P: 4.6158843
• Molar Refractivity: 98.8865 cm^3
• Polarizability: 38.102367 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