CAS 79886-49-0|1-O,2-O,6-O-Trigalloyl-beta-D-glucose|1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose|[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3...

General Information

Structure

Molecular Formula

C₂₇H₂₄O₁₈

Molecular Mass

636.46866

Exact Mass

636.09626393

Charge

InChI

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

InChIKey

LLENXGNWVNSBQG-VFTFQOQOSA-N

Canonic Smiles

O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

Isomeric Smiles

O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O

Calculated Properties

JChem

LogD (pH = 7.4)

1.59

LogD (pH = 5.5)

1.82

Log P

1.82

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

7.63

Polar Surface Area

310.66

Polarizability

58.75

Molar Refractivity

143.22

LOG S

-1.68

Data Source

Academic Data

Wikipedia

1,2,6-Trigalloyl_glucose

Data Source

Names and Identifiers

Synonyms

1-O,2-O,6-O-Trigalloyl-beta-D-glucose1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1,2,6-trikis-O-galloyl-beta-D-glucose1,2,6-Trigalloyl glucose1,2,6-tri-O-gallose-beta-D-glucopyranose1-O,2-O,6-O-Trigalloyl-beta-D-glucose1,2,6-tris-O-galloyl-beta-D-glucose1,2,6-Trigalloylglucose

IUPAC Traditional name

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate

IUPAC name

Names and Identifiers

Registration numbers

Chemspider ID

20015942

Wikipedia Title

1,2,6-Trigalloyl_glucose

PubChem CID

440308

CAS Number

79886-49-0

PubChem SID