4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol

• ChemBase ID: 305398
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: c1c(ccc(c1)CC[C@@H](CCCCc1ccc(cc1)O)O)O
• Canonical SMILES: O[C@@H](CCc1ccc(cc1)O)CCCCc1ccc(cc1)O
• InChI: InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1
• InChIKey: UYJAYWZGEZOHRU-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol
• IUPAC Traditional name: 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol
• Synonyms: Centrolobol

Database IDs

• CAS Number: 30359-01-4

CALCULATED PROPERTIES

• Acid pKa: 10.000391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.738589
• LogD (pH = 7.4): 4.7375193
• Log P: 4.7386026
• Molar Refractivity: 89.0325 cm^3
• Polarizability: 34.491844 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder