3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 193066
• Molecular Formular: C22H24O5
• Molecular Mass: 368.42296
• Monoisotopic Mass: 368.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1occc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)c1ccco1
• InChI: InChI=1S/C22H24O5/c1-4-5-6-7-9-17-14(2)16-11-12-18(15(3)20(16)27-21(17)23)26-22(24)19-10-8-13-25-19/h8,10-13H,4-7,9H2,1-3H3
• InChIKey: PMOZWFNYGULSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-hexyl-4,8-dimethyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164248976
• PubChem CID: 1792617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9362516
• LogD (pH = 7.4): 5.9362516
• Log P: 5.9362516
• Molar Refractivity: 102.4277 cm^3
• Polarizability: 39.383488 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