(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 304880
• Molecular Formular: C21H32O13
• Molecular Mass: 492.47098
• Monoisotopic Mass: 492.18429108
• SMILES: c1c(cc(c(c1OC)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
• Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C21H32O13/c1-8-13(22)15(24)17(26)20(32-8)31-7-12-14(23)16(25)18(27)21(34-12)33-9-5-10(28-2)19(30-4)11(6-9)29-3/h5-6,8,12-18,20-27H,7H2,1-4H3/t8-,12+,13-,14+,15+,16-,17+,18+,20+,21+/m0/s1
• InChIKey: FNPXSSIBZAQOBP-PFQYSTRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• Synonyms: 3,4,5-Trimethoxyphenyl rutinoside; Antiarol rutinoside

Database IDs

• CAS Number: 261351-23-9

CALCULATED PROPERTIES

• Acid pKa: 11.912077
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -1.7953272
• LogD (pH = 7.4): -1.7953404
• Log P: -1.7953271
• Molar Refractivity: 110.4425 cm^3
• Polarizability: 45.380684 Å^3
• Polar Surface Area: 185.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder