4-[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-yl]phenol

• ChemBase ID: 306066
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: [C@@H]1(CC=C[C@H](O1)c1ccc(cc1)O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CC[C@H]1CC=C[C@H](O1)c1ccc(cc1)O
• InChI: InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1
• InChIKey: WNMSDVNIAXMQRI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-yl]phenol
• IUPAC Traditional name: 4-[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-yl]phenol
• Synonyms: (3S,7S)-5,6-Dehydro-4''-de-O-methylcentrolobine

Database IDs

• CAS Number: 227289-51-2

CALCULATED PROPERTIES

• Acid pKa: 9.407914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4634275
• LogD (pH = 7.4): 4.459257
• Log P: 4.463481
• Molar Refractivity: 88.0005 cm^3
• Polarizability: 33.665962 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder