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

• ChemBase ID: 126761
• Molecular Formular: C22H26O11
• Molecular Mass: 466.43524
• Monoisotopic Mass: 466.14751165
• SMILES: O=C(OCc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)ccc(O)c1)c1c(OC)cccc1OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(OC)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
• InChIKey: SJJRKHVKAXVFJQ-QKYBYQKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85643-19-2
• PubChem SID: 162221089
• PubChem CID: 158845
• CHEMBL: 258048
• Chemspider ID: 139722
• Wikipedia Title: Curculigoside_A

CALCULATED PROPERTIES

• Acid pKa: 9.674687
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.5106257
• LogD (pH = 7.4): 0.5083664
• Log P: 0.5106546
• Molar Refractivity: 111.7285 cm^3
• Polarizability: 44.364895 Å^3
• Polar Surface Area: 164.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder