(2S,3R,4S,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-hydroxy-2-methoxyoxan-3-yl benzoate

• ChemBase ID: 174372
• Molecular Formular: C28H26O9
• Molecular Mass: 506.50064
• Monoisotopic Mass: 506.15768241
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)c1ccccc1)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22+,23+,24-,28+/m1/s1
• InChIKey: WXFFEILSURAFKL-SUWSLWCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-hydroxy-2-methoxyoxan-3-yl benzoate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-hydroxy-2-methoxyoxan-3-yl benzoate
• Synonyms: α-D-Galactopyranoside, methyl, 2,3,6-tribenzoate; Methyl 2,3,6-tri-O-benzoyl-α-D-galactopyranoside; Methyl D-galactopyranoside 2,3,6-tribenzoate; NSC 50742; Methyl 2,3,6-Tri-O-benzoyl-α-D-galactopyranoside

Database IDs

• CAS Number: 3601-36-3
• PubChem SID: 164230282
• PubChem CID: 10929259

CALCULATED PROPERTIES

• Acid pKa: 13.019907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.196487
• LogD (pH = 7.4): 5.196486
• Log P: 5.196487
• Molar Refractivity: 130.1406 cm^3
• Polarizability: 51.4751 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 133-136°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Good