Basic information
- Standard SMILES
CCOC(=O)OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(OCC)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O- InChIKey
UZNDVBKGNUECKB-MBIDVBTESA-N- Molecular formula
- C25H29ClO9
- Average molar mass
- 508.9 g/mol
Names & identifiers
- Preferred name
- Carbonic acid (1R,2S,3S,4R,5S)-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-2,3,4-trihydoxy-6,8-dioxa-bicyclo[3.2.1]oct-1-ylmethyl ester ethyl ester
- IUPAC
- [(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl ethyl carbonate
Names & synonyms
SCHEMBL1767711CHEMBL3953991UZNDVBKGNUECKB-MBIDVBTESA-NBDBM119378US8669380, 4Carbonic acid (1R,2S,3S,4R,5S)-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-2,3,4-trihydoxy-6,8-dioxa-bicyclo[3.2.1]oct-1-ylmethyl ester ethyl esterCarbonic acid (1R,2S,3S,4R,5S)-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-2,3,4-trihydroxy-6,8-dioxa-bicyclo[3.2.1]oct-1-ylmethyl ester ethyl ester
Database identifiers
- PubChem CID
- 52931702
- ChEMBL
CHEMBL3953991
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 717
Related reactions
4 records
Linked notes
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