(3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol

• ChemBase ID: 306308
• Molecular Formular: C19H24O4
• Molecular Mass: 316.39146
• Monoisotopic Mass: 316.16745925
• SMILES: c1c(ccc(c1)CC[C@@H](C[C@H](CCc1ccc(cc1)O)O)O)O
• Canonical SMILES: O[C@H](C[C@H](CCc1ccc(cc1)O)O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m0/s1
• InChIKey: GZVIQGVWSNEONZ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
• IUPAC Traditional name: (3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
• Synonyms: Hannokinol

Database IDs

• CAS Number: 79120-40-4

CALCULATED PROPERTIES

• Acid pKa: 9.995005
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.2790763
• LogD (pH = 7.4): 3.2779934
• Log P: 3.2790902
• Molar Refractivity: 90.6584 cm^3
• Polarizability: 35.103878 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder