4-[(1R,2R)-5-(3,4-dihydroxyphenyl)-1,2-dihydroxypent-4-yn-1-yl]benzene-1,2-diol

• ChemBase ID: 304905
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(ccc(c1)[C@H]([C@@H](CC#Cc1ccc(c(c1)O)O)O)O)O)O
• Canonical SMILES: O[C@@H]([C@@H](c1ccc(c(c1)O)O)O)CC#Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
• InChIKey: AJTKBQHYQXHTTQ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R)-5-(3,4-dihydroxyphenyl)-1,2-dihydroxypent-4-yn-1-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1R,2R)-5-(3,4-dihydroxyphenyl)-1,2-dihydroxypent-4-yn-1-yl]benzene-1,2-diol
• Synonyms: Nyasicol

Database IDs

• CAS Number: 111518-95-7

CALCULATED PROPERTIES

• Acid pKa: 8.918983
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 1.9078808
• LogD (pH = 7.4): 1.8950843
• Log P: 1.9080452
• Molar Refractivity: 81.4297 cm^3
• Polarizability: 31.723574 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil