Basic information
- Standard SMILES
OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O- InChIKey
UHORDSFKUFJGMW-KNJMJIDISA-N- Molecular formula
- C20H21ClO7
- Average molar mass
- 408.8 g/mol
Names & identifiers
- Preferred name
- (1S,2S,3S,4R,5S)-5-[4-chloro-3-(4-hydroxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
- IUPAC
- (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Names & synonyms
1298086-17-5SCHEMBL1767655CHEMBL3527603UHORDSFKUFJGMW-KNJMJIDISA-NBDBM119375US8669380, 1(1 S,2S,3S,4R,5S)-5-[4-chloro-3-(4-hydroxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-hydroxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol(1S,2S,3S,4R,5S)-5-[4-chloro-3-(4-hydroxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
Database identifiers
- PubChem CID
- 67153906
- ChEMBL
CHEMBL3527603
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 557
Related reactions
12 records
Compound notes
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