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

• ChemBase ID: 197228
• Molecular Formular: C24H24O3
• Molecular Mass: 360.44556
• Monoisotopic Mass: 360.17254463
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c(c1Cc1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C24H24O3/c1-14-17-12-19-20(24(3,4)5)13-26-21(19)15(2)22(17)27-23(25)18(14)11-16-9-7-6-8-10-16/h6-10,12-13H,11H2,1-5H3
• InChIKey: OBNQJQKZALRZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253138
• PubChem CID: 1750674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2742786
• LogD (pH = 7.4): 6.2742786
• Log P: 6.2742786
• Molar Refractivity: 107.4319 cm^3
• Polarizability: 42.445946 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds