3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 194168
• Molecular Formular: C28H26O7
• Molecular Mass: 474.50184
• Monoisotopic Mass: 474.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC)C)Cc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H26O7/c1-16-20-11-12-22(34-27(29)19-14-23(31-3)26(33-5)24(15-19)32-4)17(2)25(20)35-28(30)21(16)13-18-9-7-6-8-10-18/h6-12,14-15H,13H2,1-5H3
• InChIKey: SHYGSEFLFMMYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164250078
• PubChem CID: 1307261

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.75852
• LogD (pH = 7.4): 5.75852
• Log P: 5.75852
• Molar Refractivity: 131.1174 cm^3
• Polarizability: 50.45184 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