4-[(1E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol

• ChemBase ID: 305881
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1cc(c(cc1[C@@H]([C@@H](CO)O)/C=C/c1ccc(cc1)O)O)O
• Canonical SMILES: OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O
• InChI: InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
• InChIKey: UWWISKPOVFKUES-SITIDLGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
• IUPAC Traditional name: sequirin C
• Synonyms: Sequirin C

Database IDs

• CAS Number: 18194-29-1

CALCULATED PROPERTIES

• Acid pKa: 9.076862
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.0621045
• LogD (pH = 7.4): 2.0531883
• Log P: 2.062219
• Molar Refractivity: 84.4193 cm^3
• Polarizability: 32.017574 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder