3-tert-butyl-6-hexyl-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197030
• Molecular Formular: C22H28O3
• Molecular Mass: 340.45592
• Monoisotopic Mass: 340.20384476
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc1c(c(co1)C(C)(C)C)c2)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H28O3/c1-6-7-8-9-10-15-14(2)16-11-17-18(22(3,4)5)13-24-19(17)12-20(16)25-21(15)23/h11-13H,6-10H2,1-5H3
• InChIKey: KOJVQRMHYNLGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-6-hexyl-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-6-hexyl-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252940
• PubChem CID: 1750190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.405328
• LogD (pH = 7.4): 6.405328
• Log P: 6.405328
• Molar Refractivity: 100.6997 cm^3
• Polarizability: 40.28019 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds