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

• ChemBase ID: 194527
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H20O7/c1-11-12(2)20(22)28-16-10-14(6-7-15(11)16)27-21(23)13-8-17(24-3)19(26-5)18(9-13)25-4/h6-10H,1-5H3
• InChIKey: LMTRDAXHTYAZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250437
• PubChem CID: 1287183

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6667264
• LogD (pH = 7.4): 3.6667264
• Log P: 3.6667264
• Molar Refractivity: 101.3802 cm^3
• Polarizability: 39.12633 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