(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

• ChemBase ID: 304559
• Molecular Formular: C26H32O15
• Molecular Mass: 584.52328
• Monoisotopic Mass: 584.17412032
• SMILES: c1ccc(c(c1O)C(=O)OCc1ccccc1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)cccc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H32O15/c27-8-15-18(30)20(32)22(34)25(40-15)38-13-6-2-1-4-11(13)10-37-24(36)17-12(29)5-3-7-14(17)39-26-23(35)21(33)19(31)16(9-28)41-26/h1-7,15-16,18-23,25-35H,8-10H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
• InChIKey: BHHRYVYZZQIPGU-NXEOTYAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
• IUPAC Traditional name: (2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
• Synonyms: Henryoside

Database IDs

• CAS Number: 72021-23-9

CALCULATED PROPERTIES

• Acid pKa: 9.731985
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -1.0956615
• LogD (pH = 7.4): -1.0976374
• Log P: -1.0956362
• Molar Refractivity: 132.9274 cm^3
• Polarizability: 53.699814 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0