(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 127568
• Molecular Formular: C13H16O10
• Molecular Mass: 332.26014
• Monoisotopic Mass: 332.07434671
• SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
• Canonical SMILES: CO[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13+/m0/s1
• InChIKey: KGHSLXLLBHRMML-VKISENBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
• Synonyms: beta-Glucogallin; 1-Galloylglucose; 1-Galloyl-beta-glucose; 1-O-Galloyl-beta-D-glucose; β-glucogallin; Monogalloyl glucose; Glucogallin

Database IDs

• CAS Number: 13405-60-2
• PubChem SID: 162221887
• PubChem CID: 124021; 71308210
• Chemspider ID: 26333268
• Wikipedia Title: Glucogallin

CALCULATED PROPERTIES

• Acid pKa: 8.082612
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.43982252
• LogD (pH = 7.4): -0.51992327
• Log P: -0.43869784
• Molar Refractivity: 71.5067 cm^3
• Polarizability: 28.692923 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false