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

• ChemBase ID: 189740
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c12c(c(OC(=O)c3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C21H18O7/c1-11-9-18(23)28-20-14(11)6-8-16(19(20)12(2)22)27-21(24)13-5-7-15(25-3)17(10-13)26-4/h5-10H,1-4H3
• InChIKey: YUFUSDJNKYBMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245650
• PubChem CID: 1194354

CALCULATED PROPERTIES

• Acid pKa: 14.761184
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9864945
• LogD (pH = 7.4): 2.9864945
• Log P: 2.9864945
• Molar Refractivity: 100.9627 cm^3
• Polarizability: 38.51172 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds