2-O-[2-(Acetyloxy)benzoyl]-1,4:3,6-dianhydro-5-O-(2-hydroxybenzoyl)-D-glucitol
Basic information
- CAS
1093683-78-3- Standard SMILES
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O- InChIKey
HBQHNSGCOIFBPN-IYWMVGAKSA-N- Molecular formula
- C22H20O9
- Average molar mass
- 428.4 g/mol
- Monoisotopic mass
- 428.11073221
Names & identifiers
- Preferred name
- 2-O-[2-(Acetyloxy)benzoyl]-1,4:3,6-dianhydro-5-O-(2-hydroxybenzoyl)-D-glucitol
- IUPAC
- [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate
Names & synonyms
CHEMBL457443SCHEMBL12860943DTXSID4011361971093683-78-32-O-[2-(Acetyloxy)benzoyl]-1,4:3,6-dianhydro-5-O-(2-hydroxybenzoyl)-D-glucitolD-Glucitol, 1,4:3,6-dianhydro-, 2-[2-(acetyloxy)benzoate] 5-(2-hydroxybenzoate)
Database identifiers
- CAS
1093683-78-3- PubChem CID
- 25147752
- DTXSID
DTXSID401136197- ChEMBL
CHEMBL457443
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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