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

• ChemBase ID: 125093
• Molecular Formular: C27H24O18
• Molecular Mass: 636.46866
• Monoisotopic Mass: 636.09626393
• 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
• Canonical 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
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• 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
• Synonyms: 1,2,6-trikis-O-galloyl-beta-D-glucose; 1-O,2-O,6-O-Trigalloyl-beta-D-glucose; 1,2,6-tri-O-gallose-beta-D-glucopyranose; 1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose; 1,2,6-Trigalloyl glucose

Database IDs

• CAS Number: 79886-49-0
• PubChem SID: 162219443
• PubChem CID: 440308
• Chemspider ID: 20015942
• Wikipedia Title: 1,2,6-Trigalloyl_glucose

CALCULATED PROPERTIES

• Acid pKa: 7.6279545
• H Acceptors: 15
• H Donor: 11
• LogD (pH = 5.5): 1.8180681
• LogD (pH = 7.4): 1.5888785
• Log P: 1.8212725
• Molar Refractivity: 143.2175 cm^3
• Polarizability: 55.593575 Å^3
• Polar Surface Area: 310.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false