3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 199327
• Molecular Formular: C23H32O5
• Molecular Mass: 388.49718
• Monoisotopic Mass: 388.22497412
• SMILES: c12C(=O)OC(C3C(=O)C(CC(C3)C(C(C)C)(C)C)C)c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2C1CC(CC(C1=O)C)C(C(C)C)(C)C
• InChI: InChI=1S/C23H32O5/c1-12(2)23(4,5)14-10-13(3)19(24)16(11-14)20-15-8-9-17(26-6)21(27-7)18(15)22(25)28-20/h8-9,12-14,16,20H,10-11H2,1-7H3
• InChIKey: JQRKTVYMLPNBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164255237
• PubChem CID: 3715283

CALCULATED PROPERTIES

• Acid pKa: 14.055831
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.134589
• LogD (pH = 7.4): 5.134589
• Log P: 5.134589
• Molar Refractivity: 107.4672 cm^3
• Polarizability: 42.34068 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds