7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 187422
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1cc2c(OCO2)cc1)CCC3
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H18O6/c1-12-18(8-6-15-14-3-2-4-16(14)22(24)28-21(12)15)25-10-17(23)13-5-7-19-20(9-13)27-11-26-19/h5-9H,2-4,10-11H2,1H3
• InChIKey: OADBYPUUKNCFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164243332
• PubChem CID: 1320576

CALCULATED PROPERTIES

• Acid pKa: 16.693808
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6703534
• LogD (pH = 7.4): 3.6703534
• Log P: 3.6703534
• Molar Refractivity: 100.1595 cm^3
• Polarizability: 38.753452 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds