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

• ChemBase ID: 186783
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)c1cc4c(OCO4)cc1)cc3)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H16O6/c22-17(12-4-7-18-20(8-12)26-11-25-18)10-24-13-5-6-15-14-2-1-3-16(14)21(23)27-19(15)9-13/h4-9H,1-3,10-11H2
• InChIKey: NTZOIFWCGFJZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242693
• PubChem CID: 1756838

CALCULATED PROPERTIES

• Acid pKa: 16.689997
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.156932
• LogD (pH = 7.4): 3.156932
• Log P: 3.156932
• Molar Refractivity: 95.1183 cm^3
• Polarizability: 36.99134 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