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

• ChemBase ID: 187576
• Molecular Formular: C24H28O5
• Molecular Mass: 396.47612
• Monoisotopic Mass: 396.193674
• SMILES: C12(OC3=C(C1c1ccc(cc1)OC)C(=O)CC(C3)(C)C)C(=O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)C1C2=C(OC31C(=O)CC(CC3=O)(C)C)CC(CC2=O)(C)C
• InChI: InChI=1S/C24H28O5/c1-22(2)10-16(25)20-17(11-22)29-24(18(26)12-23(3,4)13-19(24)27)21(20)14-6-8-15(28-5)9-7-14/h6-9,21H,10-13H2,1-5H3
• InChIKey: UOHWGFGFGIUWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243486
• PubChem CID: 2856255

CALCULATED PROPERTIES

• Acid pKa: 18.240189
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9096339
• LogD (pH = 7.4): 3.9096339
• Log P: 3.9096339
• Molar Refractivity: 109.8231 cm^3
• Polarizability: 42.639217 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds