(2S,3R,4S,5R)-3,4,5-tris(benzyloxy)-2-(bromomethyl)-6-methoxyoxane

• ChemBase ID: 174375
• Molecular Formular: C28H31BrO5
• Molecular Mass: 527.44674
• Monoisotopic Mass: 526.13548609
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1CBr)OC)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: BrC[C@@H]1OC(OC)[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H31BrO5/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25+,26+,27-,28?/m1/s1
• InChIKey: GBRWKBAOTRGDCL-PBVUBXADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-3,4,5-tris(benzyloxy)-2-(bromomethyl)-6-methoxyoxane
• IUPAC Traditional name: (2S,3R,4S,5R)-3,4,5-tris(benzyloxy)-2-(bromomethyl)-6-methoxyoxane
• Synonyms: 3,4,5-Tris-benzyloxy-2-bromomethyl-6-methoxy-tetrahydropyran; Methyl 2,3,4,-Tri-O-benzyl-6-bromo-6-deoxy-D-galactopyranoside

Database IDs

• PubChem SID: 164230285
• PubChem CID: 71750623

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.353473
• LogD (pH = 7.4): 6.353473
• Log P: 6.353473
• Molar Refractivity: 134.8005 cm^3
• Polarizability: 53.25038 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false