3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193672
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H24O7/c1-16-20-11-10-19(15-22(20)34-27(29)21(16)12-17-8-6-5-7-9-17)33-26(28)18-13-23(30-2)25(32-4)24(14-18)31-3/h5-11,13-15H,12H2,1-4H3
• InChIKey: PHMOTRQOYZOFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249582
• PubChem CID: 1796282

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.245099
• LogD (pH = 7.4): 5.245099
• Log P: 5.245099
• Molar Refractivity: 126.0762 cm^3
• Polarizability: 48.68678 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds