3-hydroxy-2-(4-ethylbenzyl)phenyl 2,3,4,6-tetra-O-acetyl-5-thio-beta-D-glucopyranoside
Basic information
- Standard SMILES
CCc1ccc(Cc2c(O)cccc2O[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1- InChIKey
KJEBJVDGUPZGJE-XYPQWYOHSA-N- Molecular formula
- C29H34O10S
- Average molar mass
- 574.6 g/mol
- Monoisotopic mass
- 574.18726845
Names & identifiers
- Preferred name
- 3-hydroxy-2-(4-ethylbenzyl)phenyl 2,3,4,6-tetra-O-acetyl-5-thio-beta-D-glucopyranoside
- IUPAC
- [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-3-hydroxyphenoxy]thian-2-yl]methyl acetate
Names & synonyms
SCHEMBL4814197KJEBJVDGUPZGJE-XYPQWYOHSA-N3-hydroxy-2-(4-ethylbenzyl)phenyl 2,3,4,6-tetra-O-acetyl-5-thio-beta-D-glucopyranoside
Database identifiers
- PubChem CID
- 69201580
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 873
Related reactions
2 records
Compound notes
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