4'-tert-butyl-7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one

• ChemBase ID: 59648
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: c12c(C(=O)C[C@@]3(O1)CCC(C(C)(C)C)CC3)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)O[C@]1(CC2=O)CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C18H24O3/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-5-4-13(19)10-16(14)21-18/h4-5,10,12,19H,6-9,11H2,1-3H3/t12?,18-
• InChIKey: PGBWLTVDGGWTEE-UGFZLDMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-tert-butyl-7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: 4'-tert-butyl-7-hydroxy-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• Synonyms: 4'-tert-Butyl-7-hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one

Database IDs

• MDL Number: MFCD10007612
• PubChem SID: 162064411
• PubChem CID: 24279057

CALCULATED PROPERTIES

• Acid pKa: 7.799947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0475354
• LogD (pH = 7.4): 3.905332
• Log P: 4.0496917
• Molar Refractivity: 82.1223 cm^3
• Polarizability: 32.300102 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false