6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 305608
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: c1(c(cc2c(c1C)C(=O)C(C2)(C)C)C)CCO
• Canonical SMILES: OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C
• InChI: InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
• InChIKey: YKQBHPHKXJKKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
• Synonyms: Pterosin Z

Database IDs

• CAS Number: 34169-69-2

CALCULATED PROPERTIES

• Acid pKa: 15.877002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4837108
• LogD (pH = 7.4): 3.4837108
• Log P: 3.4837108
• Molar Refractivity: 70.4545 cm^3
• Polarizability: 26.608896 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder