4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol

• ChemBase ID: 126945
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: Oc1ccc(cc1)C1(c2c(OC(C1)(C)C)cccc2)C
• Canonical SMILES: Oc1ccc(cc1)C1(C)CC(C)(C)Oc2c1cccc2
• InChI: InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3
• InChIKey: KXYDGGNWZUHESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol
• IUPAC Traditional name: dianin's compound
• Synonyms: 4-p-Hydroxyphenyl-2,2,4-trimethylchroman; Dianin's compound

Database IDs

• CAS Number: 472-41-3
• PubChem SID: 162221271
• PubChem CID: 97788
• Chemspider ID: 88264
• Wikipedia Title: Dianin's_compound

CALCULATED PROPERTIES

• Acid pKa: 10.016146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.414475
• LogD (pH = 7.4): 4.4134445
• Log P: 4.4144883
• Molar Refractivity: 91.0828 cm^3
• Polarizability: 31.462341 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true