8-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 205146
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H14O5/c1-10-3-4-15-12(5-10)11(2)20(25-15)14-7-19(21)24-16-8-18-17(6-13(14)16)22-9-23-18/h3-8H,9H2,1-2H3
• InChIKey: NLWVPEMALHZXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(3,5-dimethyl-1-benzofuran-2-yl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164261056
• PubChem CID: 1772071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.945759
• LogD (pH = 7.4): 3.945759
• Log P: 3.945759
• Molar Refractivity: 99.6692 cm^3
• Polarizability: 35.64778 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds