(3S,4S,6R)-4,5,6-tris(benzyloxy)-2-(hydroxymethyl)oxan-3-ol

• ChemBase ID: 161504
• Molecular Formular: C27H30O6
• Molecular Mass: 450.5235
• Monoisotopic Mass: 450.20423868
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: OCC1O[C@@H](OCc2ccccc2)C([C@H]([C@H]1O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H30O6/c28-16-23-24(29)25(30-17-20-10-4-1-5-11-20)26(31-18-21-12-6-2-7-13-21)27(33-23)32-19-22-14-8-3-9-15-22/h1-15,23-29H,16-19H2/t23?,24-,25-,26?,27+/m0/s1
• InChIKey: LSHLWIIYISYWAF-DVVWCFKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,6R)-4,5,6-tris(benzyloxy)-2-(hydroxymethyl)oxan-3-ol
• IUPAC Traditional name: (3S,4S,6R)-4,5,6-tris(benzyloxy)-2-(hydroxymethyl)oxan-3-ol
• Synonyms: Phenylmethyl 2,3-Bis-O-(phenylmethyl)-β-D-galactopyranoside; Benzyl 2,3-Di-O-benzyl-β-D-galactopyranoside

Database IDs

• CAS Number: 74801-06-2
• PubChem SID: 162255639
• PubChem CID: 71313809

CALCULATED PROPERTIES

• Acid pKa: 13.0342245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1702595
• LogD (pH = 7.4): 4.1702585
• Log P: 4.1702595
• Molar Refractivity: 124.0148 cm^3
• Polarizability: 49.357006 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 117-119°C