(2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(propan-2-yloxy)oxane

• ChemBase ID: 145037
• Molecular Formular: C37H42O6
• Molecular Mass: 582.72578
• Monoisotopic Mass: 582.29813906
• SMILES: CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(O[C@@H]1O[C@H](COCc2ccccc2)[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C
• InChI: InChI=1S/C37H42O6/c1-28(2)42-37-36(41-26-32-21-13-6-14-22-32)35(40-25-31-19-11-5-12-20-31)34(39-24-30-17-9-4-10-18-30)33(43-37)27-38-23-29-15-7-3-8-16-29/h3-22,28,33-37H,23-27H2,1-2H3/t33-,34-,35+,36-,37-/m1/s1
• InChIKey: FASXBSZVQKGFRE-KHKVHWIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(propan-2-yloxy)oxane
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-isopropoxyoxane
• Synonyms: Isopropyl 2,3,4,6-tetra-O-benzyl-β-D-glucopyranoside; 异丙基 2,3,4,6-四-O-苄基-β-D-吡喃葡萄糖苷

Database IDs

• CAS Number: 114967-51-0
• MDL Number: MFCD03092884
• PubChem SID: 162239247
• PubChem CID: 10973922

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.9543686
• LogD (pH = 7.4): 7.9543686
• Log P: 7.9543686
• Molar Refractivity: 167.2972 cm^3
• Polarizability: 66.47494 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C37H42O6

DETAILS

Sigma Aldrich - 570044

Packaging
1 g in glass bottle