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

• ChemBase ID: 199393
• Molecular Formular: C24H26O6
• Molecular Mass: 410.45964
• Monoisotopic Mass: 410.17293855
• SMILES: C12(C(C3=C(O1)CC(CC3=O)(C)C)c1cc3c(OCO3)cc1)C(=O)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(c1ccc3c(c1)OCO3)C1(O2)C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C24H26O6/c1-22(2)8-14(25)20-17(9-22)30-24(18(26)10-23(3,4)11-19(24)27)21(20)13-5-6-15-16(7-13)29-12-28-15/h5-7,21H,8-12H2,1-4H3
• InChIKey: MRFGCFYCCIMXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255303
• PubChem CID: 3761282

CALCULATED PROPERTIES

• Acid pKa: 18.24017
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6905386
• LogD (pH = 7.4): 3.6905386
• Log P: 3.6905386
• Molar Refractivity: 109.1268 cm^3
• Polarizability: 42.610817 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds