(2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305417
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1ccc2c(c1)[C@H](C[C@H](C2=O)CC(=O)C(=C)C)O
• Canonical SMILES: CC(=C)C(=O)C[C@@H]1C[C@H](O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H16O3/c1-9(2)13(16)7-10-8-14(17)11-5-3-4-6-12(11)15(10)18/h3-6,10,14,17H,1,7-8H2,2H3/t10-,14+/m1/s1
• InChIKey: RKEMHVVSNNNCMZ-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: BBP01902

CALCULATED PROPERTIES

• Acid pKa: 13.169694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1990957
• LogD (pH = 7.4): 2.199095
• Log P: 2.1990957
• Molar Refractivity: 69.239 cm^3
• Polarizability: 26.667595 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil