6-(3,4-dimethoxyphenyl)-2,3-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219112
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c1(c(=O)oc2c(c1)cc1c(oc(c1C)C)c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2cc3c(cc2oc1=O)oc(c3C)C
• InChI: InChI=1S/C21H18O5/c1-11-12(2)25-19-10-18-14(7-15(11)19)8-16(21(22)26-18)13-5-6-17(23-3)20(9-13)24-4/h5-10H,1-4H3
• InChIKey: ATBYEQVRJIWXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-2,3-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-2,3-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275022
• PubChem CID: 4913754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.008211
• LogD (pH = 7.4): 4.008211
• Log P: 4.008211
• Molar Refractivity: 97.9591 cm^3
• Polarizability: 38.292137 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds