3-(3,4-dimethoxyphenyl)-4',4',6,6-tetramethyl-4,5,6,7-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione

• ChemBase ID: 185578
• Molecular Formular: C25H30O6
• Molecular Mass: 426.5021
• Monoisotopic Mass: 426.20423868
• SMILES: C12(C(C3=C(O1)CC(CC3=O)(C)C)c1cc(c(cc1)OC)OC)C(=O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1C2=C(OC31C(=O)CC(CC3=O)(C)C)CC(CC2=O)(C)C
• InChI: InChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3
• InChIKey: LWEOGRXFPIITSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4',4',6,6-tetramethyl-4,5,6,7-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4',4',6,6-tetramethyl-5,7-dihydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione

Database IDs

• PubChem SID: 164241488
• PubChem CID: 3119498

CALCULATED PROPERTIES

• Acid pKa: 18.24017
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7519624
• LogD (pH = 7.4): 3.7519624
• Log P: 3.7519624
• Molar Refractivity: 116.2863 cm^3
• Polarizability: 45.17087 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds