Basic information
- CAS
115713-50-3- Standard SMILES
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
FNEQBVHIJSMWKC-IVABAYMNSA-N- Molecular formula
- C20H20O14
- Average molar mass
- 484.4 g/mol
- Monoisotopic mass
- 484.08530531
Overview
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate has been reported in Cornus officinalis with data available.
Names & identifiers
- Preferred name
- 1,2-Digalloyl-beta-D-glucopyranose
- IUPAC
- [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
Names & synonyms
115713-50-31,2-Digalloyl-beta-D-glucopyranosedi-o-galloyl-beta-d-glucose1,2-di-O-galloyl-D-glucoseSCHEMBL5664342CHEMBL5280859DTXSID2012206031,2-di-O-galloyl-beta-D-glucose[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate1,2-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoseI(2)-D-Glucopyranose, 1,2-bis(3,4,5-trihydroxybenzoate)1,2-Bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose
Show more names
(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3-diyl bis(3,4,5-trihydroxybenzoate)
Database identifiers
- CAS
115713-50-3- PubChem CID
- 475261
- DTXSID
DTXSID201220603- ChEMBL
CHEMBL5280859- Nikkaji
- J2.639.883E
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 244 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 695
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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