(5R)-7-tert-butyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

• ChemBase ID: 242763
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: c12cc(C(C)(C)C)ccc1OCCC[C@H]2O
• Canonical SMILES: O[C@@H]1CCCOc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-14(2,3)10-6-7-13-11(9-10)12(15)5-4-8-16-13/h6-7,9,12,15H,4-5,8H2,1-3H3/t12-/m1/s1
• InChIKey: RNJGEBOJJBLVMS-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-7-tert-butyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• IUPAC Traditional name: (5R)-7-tert-butyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• Synonyms: (5R)-7-tert-butyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

Database IDs

• MDL Number: MFCD21295423
• PubChem SID: 164298673
• PubChem CID: 65721246

CALCULATED PROPERTIES

• Acid pKa: 14.242995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0588455
• LogD (pH = 7.4): 3.0588455
• Log P: 3.0588455
• Molar Refractivity: 65.2142 cm^3
• Polarizability: 25.544306 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%