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

• ChemBase ID: 138015
• Molecular Formular: C34H35FO5
• Molecular Mass: 542.6371032
• Monoisotopic Mass: 542.24685244
• SMILES: c1ccc(cc1)COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: F[C@H]1O[C@H](COCc2ccccc2)[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H35FO5/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
• InChIKey: QNXIKNZDQVSBCO-RUOAZZEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-fluorooxane
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-fluorooxane
• Synonyms: 2,3,4,6-Tetra-O-benzyl-D-glucopyranosyl fluoride,predominantly α; 2,3,4,6-四-O-苄基-D-吡喃葡萄糖酰氟，主要为 α 构型

Database IDs

• CAS Number: 89025-46-7
• MDL Number: MFCD03701104
• PubChem SID: 24873557; 162232274
• PubChem CID: 11092783

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.29819
• LogD (pH = 7.4): 7.29819
• Log P: 7.29819
• Molar Refractivity: 151.9977 cm^3
• Polarizability: 59.924667 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-60 °C(lit.)
• Optical Rotation: [α]24/D +1.1°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C34H35FO5