(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

• ChemBase ID: 304873
• Molecular Formular: C27H38O12
• Molecular Mass: 554.58342
• Monoisotopic Mass: 554.23632666
• SMILES: c1(cc(c(c(c1)OC)O)OC)C[C@@H]([C@H](Cc1cc(c(c(c1)OC)O)OC)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18-,23+,26-,27-/m1/s1
• InChIKey: UTPBCUCEDIRSFI-KHLXKNNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
• Synonyms: Ssioriside

Database IDs

• CAS Number: 126882-53-9

CALCULATED PROPERTIES

• Acid pKa: 9.377254
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 0.87696064
• LogD (pH = 7.4): 0.8724846
• Log P: 0.87701786
• Molar Refractivity: 138.6642 cm^3
• Polarizability: 54.62849 Å^3
• Polar Surface Area: 176.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder