3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 186639
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)c1cc4c(OCO4)cc1)cc3)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H18O6/c23-18(13-5-8-19-21(9-13)27-12-26-19)11-25-14-6-7-16-15-3-1-2-4-17(15)22(24)28-20(16)10-14/h5-10H,1-4,11-12H2
• InChIKey: QBANLTYDMZGBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164242549
• PubChem CID: 2289647

CALCULATED PROPERTIES

• Acid pKa: 16.689997
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6015007
• LogD (pH = 7.4): 3.6015007
• Log P: 3.6015007
• Molar Refractivity: 99.7193 cm^3
• Polarizability: 38.82655 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