COMPUTED DESCRIPTORS
| Molecular Weight | 344.27 g/mol |
|---|---|
| XLogP3 | -1.2 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Exact Mass | 344.07434670 g/mol |
| Monoisotopic Mass | 344.07434670 g/mol |
| Topological Polar Surface Area | 185 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 484 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It is functionally related to a gallic acid and a (-)-quinic acid.