3-benzyl-4,7-dimethyl-5-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 188737
• Molecular Formular: C28H28O6
• Molecular Mass: 460.51832
• Monoisotopic Mass: 460.18858862
• SMILES: c1(c(c(=O)oc2c1c(OCc1cc(c(c(c1)OC)OC)OC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C28H28O6/c1-17-11-22(33-16-20-14-24(30-3)27(32-5)25(15-20)31-4)26-18(2)21(28(29)34-23(26)12-17)13-19-9-7-6-8-10-19/h6-12,14-15H,13,16H2,1-5H3
• InChIKey: SUANLRLYUDLONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-5-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-5-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164244647
• PubChem CID: 1325348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.663887
• LogD (pH = 7.4): 5.663887
• Log P: 5.663887
• Molar Refractivity: 130.3903 cm^3
• Polarizability: 50.40102 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds