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

• ChemBase ID: 305584
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: c1(c(cc2c(c1C)C(=O)C([C@@H]2O)(C)C)C)CCO
• Canonical SMILES: OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O)(C)C
• InChI: InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1
• InChIKey: FITSCHPIOGIYJY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34169-70-5

CALCULATED PROPERTIES

• Acid pKa: 13.718365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4088073
• LogD (pH = 7.4): 2.408807
• Log P: 2.4088073
• Molar Refractivity: 71.816 cm^3
• Polarizability: 27.223373 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder