methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}pentanoate

• ChemBase ID: 189321
• Molecular Formular: C22H30O5
• Molecular Mass: 374.4706
• Monoisotopic Mass: 374.20932406
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)OC)CC(C)C)CCC(C)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)CCC(C)C)CC(C)C
• InChI: InChI=1S/C22H30O5/c1-13(2)7-9-18-15(5)17-10-8-16(12-19(17)27-21(18)23)26-20(11-14(3)4)22(24)25-6/h8,10,12-14,20H,7,9,11H2,1-6H3
• InChIKey: SCFBNWNMNCWQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}pentanoate
• IUPAC Traditional name: methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxy}pentanoate

Database IDs

• PubChem SID: 164245231
• PubChem CID: 4297270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.38811
• LogD (pH = 7.4): 5.38811
• Log P: 5.38811
• Molar Refractivity: 104.0237 cm^3
• Polarizability: 41.078354 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds