ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 180916
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCCCCC)O)C)CC(=O)OCC
• Canonical SMILES: CCCCCCc1cc2c(cc1O)oc(=O)c(c2C)CC(=O)OCC
• InChI: InChI=1S/C20H26O5/c1-4-6-7-8-9-14-10-15-13(3)16(11-19(22)24-5-2)20(23)25-18(15)12-17(14)21/h10,12,21H,4-9,11H2,1-3H3
• InChIKey: PBOCXVFUSQHBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164236826
• PubChem CID: 5565844

CALCULATED PROPERTIES

• Acid pKa: 8.009271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.536699
• LogD (pH = 7.4): 4.443204
• Log P: 4.538033
• Molar Refractivity: 95.9989 cm^3
• Polarizability: 37.252796 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds