(5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one

• ChemBase ID: 305392
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c1c(ccc(c1)CCC(=O)C[C@H](CCc1ccc(cc1)O)O)O
• Canonical SMILES: O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H22O4/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/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1
• InChIKey: ZBFSUZGUYFFWGY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
• IUPAC Traditional name: (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
• Synonyms: Platyphyllonol

Database IDs

• CAS Number: 41137-85-3

CALCULATED PROPERTIES

• Acid pKa: 9.440123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7152429
• LogD (pH = 7.4): 3.711369
• Log P: 3.7152925
• Molar Refractivity: 89.5199 cm^3
• Polarizability: 34.633335 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0