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Basic Information
CAS No.: 10548-46-6
Name: 1,6-ANHYDRO-2,3,4-TRI-O-BENZYL-BETA-D-GLUCOPYRANOSE
Molecular Structure:
Molecular Structure of 10548-46-6 (1,6-ANHYDRO-2,3,4-TRI-O-BENZYL-BETA-D-GLUCOPYRANOSE)
Formula: C27H28O5
Molecular Weight: 432.516
Synonyms: Glucopyranose,1,6-anhydro-2,3,4-tri-O-benzyl-, b-D- (7CI,8CI);1,6-Anhydro-2,3,4-tri-O-benzyl-b-D-glucopyranose;Tri-O-benzyllevoglucosan;
Density: 1.22 g/cm3
Melting Point: 81-84°C
Boiling Point: 555.8 °C at 760 mmHg
Flash Point: 220.8 °C
PSA: 46.15000
LogP: 4.49770
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Specification

The CAS registry number of b-D-Glucopyranose,1,6-anhydro-2,3,4-tris-O-(phenylmethyl)- is 10548-46-6. This chemical's molecular formula is C27H28O5 and molecular weight is 432.5082. Its systematic name is called (1R,2R,3S,4R,5R)-2,3,4-tris(benzyloxy)-6,8-dioxabicyclo[3.2.1]octane. The product should be sealed and stored in cool and dry place.

Physical properties of b-D-Glucopyranose,1,6-anhydro-2,3,4-tris-O-(phenylmethyl)-: (1)ACD/LogP: 7.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.58; (4)ACD/LogD (pH 7.4): 7.58; (5)ACD/BCF (pH 5.5): 340901.59; (6)ACD/BCF (pH 7.4): 340901.59; (7)ACD/KOC (pH 5.5): 317562.44; (8)ACD/KOC (pH 7.4): 317562.44; (9)#H bond acceptors: 5; (10)#Freely Rotating Bonds: 9; (11)Index of Refraction: 1.611; (12)Molar Refractivity: 122.36 cm3; (13)Molar Volume: 352 cm3; (14)Surface Tension: 51.8 dyne/cm; (15)Density: 1.22 g/cm3; (16)Flash Point: 220.8 °C; (17)Enthalpy of Vaporization: 80.6 kJ/mol; (18)Boiling Point: 555.8 °C at 760 mmHg; (19)Vapour Pressure: 8E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by methyl 2,3,4-tri-O-benzyl-a-D-glucopyranoside. This reaction will need reagents p-TosOH•H2O, CCl3CH2OH and solvent benzene. The reaction time is 12 hours. The yield is about 65%.

b-D-Glucopyranose,1,6-anhydro-2,3,4-tris-O-(phenylmethyl)- can be prepared by methyl 2,3,4-tri-O-benzyl-a-D-glucopyranoside

You can still convert the following datas into molecular structure:
(1)SMILES: O([C@@H]4[C@@H](OCc1ccccc1)[C@H](OCc2ccccc2)[C@@H]3O[C@H]4OC3)Cc5ccccc5
(2)InChI: InChI=1/C27H28O5/c1-4-10-20(11-5-1)16-28-24-23-19-31-27(32-23)26(30-18-22-14-8-3-9-15-22)25(24)29-17-21-12-6-2-7-13-21/h1-15,23-27H,16-19H2/t23-,24-,25+,26-,27-/m1/s1
(3)InChIKey: JSRSLTCFTYHIRT-IURCNINIBO