2-(2H-1,3-benzodioxol-5-yl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 220788
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2OC(CC1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H16O6/c1-10-5-17-20(11(2)6-18(23)26-17)21-19(10)13(22)8-15(27-21)12-3-4-14-16(7-12)25-9-24-14/h3-7,15H,8-9H2,1-2H3
• InChIKey: OFVPAADORHJSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5,10-dimethyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164276698
• PubChem CID: 42648666

CALCULATED PROPERTIES

• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.510058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3419673
• LogD (pH = 7.4): 3.3419673
• Log P: 3.3419673
• Molar Refractivity: 95.9278 cm^3
• Polarizability: 36.916527 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds