3-tert-butyl-6-hexyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 196202
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H30O3/c1-7-8-9-10-11-16-14(2)17-12-18-19(23(4,5)6)13-25-20(18)15(3)21(17)26-22(16)24/h12-13H,7-11H2,1-6H3
• InChIKey: GPRXWFDXJHUKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-6-hexyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-6-hexyl-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252112
• PubChem CID: 1800311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.918749
• LogD (pH = 7.4): 6.9187493
• Log P: 6.9187493
• Molar Refractivity: 105.7409 cm^3
• Polarizability: 42.048008 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