Basic information
- Standard SMILES
COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O- InChIKey
ZBIAQCJENJIGTG-JQAJVKEVSA-N- Molecular formula
- C20H22O13
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 470.10604076
Overview
[(2R,3S,4S,5R,6S)-6-(3,4-dihydroxy-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has been reported in Terminalia catappa with data available.
Names & identifiers
- Preferred name
- [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxy-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- IUPAC
- [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxy-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 637
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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