(2R,4S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305190
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: c1ccc2c(c1)[C@H](C[C@H](C2=O)CC=C(C)C)O
• Canonical SMILES: CC(=CC[C@@H]1C[C@H](O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1
• InChIKey: BTQXIESSQVRLCV-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2R,4S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: Catalponol

Database IDs

• CAS Number: 34168-56-4

CALCULATED PROPERTIES

• Acid pKa: 14.229219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8084455
• LogD (pH = 7.4): 2.8084455
• Log P: 2.8084455
• Molar Refractivity: 69.6183 cm^3
• Polarizability: 26.603464 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil