Product Name

  • Name

    2,3,4,5,6-pentagalloylglucose

  • EINECS
  • CAS No. 50678-27-8
  • Article Data16
  • CAS DataBase
  • Density 2.051 g/cm3
  • Solubility
  • Melting Point
  • Formula C41H32O26
  • Boiling Point 1365.735 °C at 760 mmHg
  • Molecular Weight 940.689
  • Flash Point 410.408 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 50678-27-8 (2,3,4,5,6-pentagalloylglucose)
  • Hazard Symbols
  • Synonyms D-Glucopyranose,pentakis(3,4,5-trihydroxybenzoate) (9CI);D-Glucose, pentagallate (7CI);CJ 90002;D-Glucose, 1,2,3,4,6-pentagallate;Penta-O-galloyl-D-glucose;3-O-Digalloyl-1,2,6-trigalloylglucose;
  • PSA 444.18000
  • LogP 1.68610

Synthetic route

1,2,3,4,6-pentakis[O-(3,4,5-tribenzyloxybenzoyl)]-D-glucopyranoside

1,2,3,4,6-pentakis[O-(3,4,5-tribenzyloxybenzoyl)]-D-glucopyranoside

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

Conditions
ConditionsYield
With 10% palladium hydroxide on charcoal; hydrogen In tetrahydrofuran; methanol at 20℃; under 2585.81 Torr; for 10h;
D-glucose
50-99-7

D-glucose

3,4,5-tribenzyloxybenzoic acid
1486-48-2

3,4,5-tribenzyloxybenzoic acid

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 18h; Steglich Esterification; Reflux;
1,2,3,4,6-pentakis[O-(3,4,5-tribenzyloxybenzoyl)]-D-glucopyranoside

1,2,3,4,6-pentakis[O-(3,4,5-tribenzyloxybenzoyl)]-D-glucopyranoside

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

Conditions
ConditionsYield
With 10% palladium hydroxide on charcoal; hydrogen In tetrahydrofuran; methanol at 20℃; under 2585.81 Torr; for 10h;
1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

1,2,3,4,6-Penta-O-galloyl-alpha-D-glucopyranose
70470-10-9

1,2,3,4,6-Penta-O-galloyl-alpha-D-glucopyranose

Conditions
ConditionsYield
In water at 20 - 80℃; for 120 - 360h; Purification / work up;
1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

tannic acid
14937-32-7, 15743-68-7, 70470-10-9, 50678-27-8

tannic acid

Conditions
ConditionsYield
In acetone at 20 - 80℃; for 360 - 480h; Purification / work up;
1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose
50678-27-8

1,2,3,4,6-pentakis[O-(3,4,5-trihydroxybenzoyl)]-D-glucopyranose

A

tannic acid
14937-32-7, 15743-68-7, 70470-10-9, 50678-27-8

tannic acid

B

1,2,3,4,6-Penta-O-galloyl-alpha-D-glucopyranose
70470-10-9

1,2,3,4,6-Penta-O-galloyl-alpha-D-glucopyranose

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In tetrahydrofuran under 775.743 Torr; for 16h;

1,2,3,4,6-Pentagalloyl-D-glucose Specification

The 1,2,3,4,6-Pentagalloyl-D-glucose, with the CAS registry number 50678-27-8, is also known as Penta-O-galloyl-D-glucose. This chemical's molecular formula is C41H32O26 and molecular weight is 940.68. What's more, its systematic name is 1,2,3,4,6-Pentakis-O-(3,4,5-trihydroxybenzoyl)-D-glucopyranose. 

Physical properties of 1,2,3,4,6-Pentagalloyl-D-glucose are: (1)ACD/LogP: 2.993; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 110.59; (6)ACD/BCF (pH 7.4): 104.74; (7)ACD/KOC (pH 5.5): 1009.57; (8)ACD/KOC (pH 7.4): 956.18; (9)#H bond acceptors: 26; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 31; (12)Polar Surface Area: 444.18 Å2; (13)Index of Refraction: 1.87; (14)Molar Refractivity: 208.347 cm3; (15)Molar Volume: 458.617 cm3; (16)Polarizability: 82.595×10-24cm3; (17)Surface Tension: 178.5 dyne/cm; (18)Density: 2.051 g/cm3; (19)Flash Point: 410.408 °C; (20)Enthalpy of Vaporization: 213.941 kJ/mol; (21)Boiling Point: 1365.735 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC4O[C@@H]([C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6
(2)Std. InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41?/m1/s1
(3)Std. InChIKey: QJYNZEYHSMRWBK-PPPHSYQWSA-N 

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