2-{4'-tert-butyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetic acid

• ChemBase ID: 59665
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: c12c(C(=O)C[C@]3(O1)CCC(C(C)(C)C)CC3)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)O[C@]1(CC2=O)CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C20H26O5/c1-19(2,3)13-6-8-20(9-7-13)11-16(21)15-5-4-14(10-17(15)25-20)24-12-18(22)23/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,23)/t13?,20-
• InChIKey: WANGOBMTSMKKGJ-MWNWXDHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4'-tert-butyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetic acid
• IUPAC Traditional name: {4'-tert-butyl-4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetic acid
• Synonyms: [(4'-tert-Butyl-4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD10007618
• PubChem SID: 162064428
• PubChem CID: 24279061

CALCULATED PROPERTIES

• Acid pKa: 3.111815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3138989
• LogD (pH = 7.4): 0.21385597
• Log P: 3.6735692
• Molar Refractivity: 92.6892 cm^3
• Polarizability: 36.588276 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false