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

• ChemBase ID: 189804
• Molecular Formular: C22H20O8
• Molecular Mass: 412.3894
• Monoisotopic Mass: 412.1158176
• SMILES: c12c(c(OC(=O)c3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C22H20O8/c1-11-8-18(24)30-20-14(11)6-7-15(19(20)12(2)23)29-22(25)13-9-16(26-3)21(28-5)17(10-13)27-4/h6-10H,1-5H3
• InChIKey: HKOQJYKDPVESGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245714
• PubChem CID: 1185330

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.761126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8288233
• LogD (pH = 7.4): 2.8288233
• Log P: 2.8288233
• Molar Refractivity: 107.4259 cm^3
• Polarizability: 41.056732 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds