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

• ChemBase ID: 193620
• Molecular Formular: C26H30O7
• Molecular Mass: 454.5122
• Monoisotopic Mass: 454.1991533
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H30O7/c1-6-7-8-9-10-20-16(2)19-12-11-18(15-21(19)33-26(20)28)32-25(27)17-13-22(29-3)24(31-5)23(14-17)30-4/h11-15H,6-10H2,1-5H3
• InChIKey: ZEQWOAIKNZWLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249530
• PubChem CID: 1796253

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8895698
• LogD (pH = 7.4): 5.8895698
• Log P: 5.8895698
• Molar Refractivity: 124.3852 cm^3
• Polarizability: 48.307026 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds