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1,2,3,4,6-O-Pentagalloylglucose

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Name

1,2,3,4,6-O-Pentagalloylglucose

EINECS 604-691-5
CAS No. 14937-32-7 Density 2.05 g/cm3
PSA 444.18000 LogP 1.68610
Solubility N/A Melting Point >250°C dec.
Formula C41H32O26 Boiling Point 1365.7 °C at 760 mmHg
Molecular Weight 940.689 Flash Point 410.4 °C
Transport Information N/A Appearance Yellow Powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 14937-32-7 (1,2,3,4,6-PENTA-O-GALLOYL-BETA-D-GLUCOPYRANOSE) Hazard Symbols N/A
Synonyms

Gallicacid, pentaester with β-D-glucopyranose (6CI);Glucopyranose, pentagallate, β-D- (8CI);β-D-Glucopyranose,pentakis(3,4,5-trihydroxybenzoate) (9CI);1,2,3,4,6-Penta-O-galloy-β-D-glucose;1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranose;1,2,3,4,6-Penta-O-galloyl-β-D-glucose;1,2,3,4,6-Pentagalloyl-β-D-glucopyranose;1,2,3,4,6-Pentagalloyl-β-D-glucopyranoside;1,2,3,4,6-Pentagalloyl-β-D-glucose;Gallotannin 15;Penta-O-galloyl-β-D-glucopyranose;Penta-O-galloyl-β-D-glucose;Penta-O-galloylglucose;β-1,2,3,4,6-Pentagalloylglucose;β-Penta-O-galloyl-glucose;

Article Data 16

1,2,3,4,6-O-Pentagalloylglucose Specification

The β-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate), with the CAS registry number 14937-32-7, is also known as Penta-O-galloyl-β-D-glucopyranose. It belongs to the product categories of Sugars, Carbohydrates & Glucosides; Carbohydrates & Derivatives. This chemical's molecular formula is C41H32O26 and molecular weight is 940.68. What's more, its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Physical properties of β-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate) are: (1)ACD/LogP: 8.51; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 8.5; (4)ACD/LogD (pH 7.4): 8.48; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1007682.13; (8)ACD/KOC (pH 7.4): 954386.75; (9)#H bond acceptors: 26; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 31; (12)Polar Surface Area: 279.18 Å2; (13)Index of Refraction: 1.87; (14)Molar Refractivity: 208.34 cm3; (15)Molar Volume: 458.6 cm3; (16)Polarizability: 82.59×10-24cm3; (17)Surface Tension: 178.4 dyne/cm; (18)Density: 2.05 g/cm3; (19)Flash Point: 410.4 °C; (20)Enthalpy of Vaporization: 213.94 kJ/mol; (21)Boiling Point: 1365.7 °C at 760 mmHg.

Preparation: this chemical can be prepared by Pentakis-O-(tri-O-benzyl-galloyl)-b-glucose at the temperature of 40 °C. This reaction will need reagent H2 and solvent tetrahydrofuran with the reaction time of 24 hours. This reaction will also need catalyst Pd/C. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
(2)Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3= CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
(3)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
(4)InChIKey: QJYNZEYHSMRWBK-NIKIMHBISA-N

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