3-(3-methoxyphenyl)-5,6,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195067
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H18O4/c1-11-12(2)21(22)25-20-13(3)19-17(9-16(11)20)18(10-24-19)14-6-5-7-15(8-14)23-4/h5-10H,1-4H3
• InChIKey: VQUDTBJMBICPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5,6,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5,6,9-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164250977
• PubChem CID: 907062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6404037
• LogD (pH = 7.4): 4.6404037
• Log P: 4.6404037
• Molar Refractivity: 95.6694 cm^3
• Polarizability: 39.03277 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds