(3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ5-phosphanylidene)acetate

• ChemBase ID: 145191
• Molecular Formular: C33H31O5P
• Molecular Mass: 538.570001
• Monoisotopic Mass: 538.19091072
• SMILES: c1ccc(cc1)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
• InChI: InChI=1S/C33H31O5P/c34-31(38-30-23-37-32-29(22-36-33(30)32)35-21-25-13-5-1-6-14-25)24-39(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,24,29-30,32-33H,21-23H2/t29-,30+,32-,33-/m1/s1
• InChIKey: RFSVJVARGBBXNB-NKKCXFSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• IUPAC Traditional name: (3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• Synonyms: Carb[(1R,4S,5R,8R)-8-benzyloxy-2,6-dioxabicyclo[3.3.0]octan-4-atemethylene]triphenylphosphorane; 8-Benzyloxyisosorbide triphenylphosphoylide solution; 8-Benzyloxyisosorbide triphenylphosphoylide 溶液

Database IDs

• PubChem SID: 24878419; 162239401
• PubChem CID: 16217029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.1046
• LogD (pH = 7.4): 7.1046
• Log P: 7.1046
• Molar Refractivity: 150.935 cm^3
• Polarizability: 60.00049 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 70-71 °C
• Density: 0.882 g/mL at 25 °C
• Refractive Index: n20/D 1.413
• Optical Rotation: [α]20/D +1.7°, neat

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2056
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 19-22-36/37/38
• Safety Statements: 16-26-33-36
• RID/ADR: UN 2056 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.05 M in THF
• Empirical Formula (Hill Notation): C33H31O5P

DETAILS

Sigma Aldrich - 539759

Packaging
50 mL in glass bottle