(2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol

• ChemBase ID: 305882
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1cc(ccc1[C@@H]([C@@H](CO)O)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: OC[C@H]([C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O)O
• InChI: InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1
• InChIKey: DVUXXXYVVWRAIA-UDEVJOAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
• IUPAC Traditional name: agatharesinol
• Synonyms: Agatharesinol

Database IDs

• CAS Number: 7288-11-1

CALCULATED PROPERTIES

• Acid pKa: 9.2106285
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3657
• LogD (pH = 7.4): 2.3591323
• Log P: 2.3657842
• Molar Refractivity: 82.4384 cm^3
• Polarizability: 31.403685 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder