(2R,3R,4S,5S,6R)-2-{[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304944
• Molecular Formular: C23H26O11
• Molecular Mass: 478.44594
• Monoisotopic Mass: 478.14751165
• SMILES: c1(c(ccc(c1)[C@H]([C@@H](CC#Cc1ccc(c(c1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(c(c2)O)O)O)CC#Cc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1
• InChIKey: STEZVHWESYNLGU-XRWAXFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Nyasicoside

Database IDs

• CAS Number: 111518-94-6

CALCULATED PROPERTIES

• Acid pKa: 8.918753
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): 0.13704509
• LogD (pH = 7.4): 0.12424162
• Log P: 0.13720956
• Molar Refractivity: 113.843 cm^3
• Polarizability: 45.463104 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5