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

• ChemBase ID: 194294
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H22O7/c1-11-12(2)21(23)29-19-13(3)16(8-7-15(11)19)28-22(24)14-9-17(25-4)20(27-6)18(10-14)26-5/h7-10H,1-6H3
• InChIKey: FLKOVZBGZSPDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250204
• PubChem CID: 3270359

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1801476
• LogD (pH = 7.4): 4.1801476
• Log P: 4.1801476
• Molar Refractivity: 106.4214 cm^3
• Polarizability: 40.888058 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds