3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 192830
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1occc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H22O5/c1-3-4-5-6-8-17-14(2)16-11-10-15(13-19(16)26-20(17)22)25-21(23)18-9-7-12-24-18/h7,9-13H,3-6,8H2,1-2H3
• InChIKey: KNOZNBGKEMUTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-hexyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164248740
• PubChem CID: 1784552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.42283
• LogD (pH = 7.4): 5.42283
• Log P: 5.42283
• Molar Refractivity: 97.3865 cm^3
• Polarizability: 37.618816 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds