[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase ID: 305611
• Molecular Formular: C22H26O12
• Molecular Mass: 482.43464
• Monoisotopic Mass: 482.14242627
• SMILES: c1(c(ccc(c1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1cc(c(c(c1)OC)O)OC)OC
• Canonical SMILES: COc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H26O12/c1-29-13-8-11(23)4-5-12(13)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22-/m1/s1
• InChIKey: ZPJXHZWSVVTKED-QKYBYQKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• Synonyms: 4-Hydroxy-2-methoxyphenol 1-O-(6-O-syringoyl)glucoside

Database IDs

• CAS Number: 945259-61-0

CALCULATED PROPERTIES

• Acid pKa: 8.417487
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.8162473
• LogD (pH = 7.4): 0.7771409
• Log P: 0.8167678
• Molar Refractivity: 113.3567 cm^3
• Polarizability: 45.092842 Å^3
• Polar Surface Area: 173.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder