Trichocarpin
Basic information
- CAS
10590-85-9- Standard SMILES
O=C(OCc1ccccc1)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
QJWRHLSORLOREK-BFMVXSJESA-N- Molecular formula
- C20H22O9
- Average molar mass
- 406.4 g/mol
- Monoisotopic mass
- 406.12638228
Overview
Trichocarpin is a benzyl ester.
Names & identifiers
- Preferred name
- Trichocarpin
- IUPAC
- benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
- English name
- 2-(β-D-Glucopyranosyloxy)-5-hydroxybenzoic acid benzyl ester
- Molecular formula
- C20H22O9
- Molecular weight
- 406.38328
Names & synonyms
Trichocarpin10590-85-9C108352-(beta-D-Glucopyranosyloxy)-5-hydroxybenzoic acid benzyl esterAC1L9DT5benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoateSureCN7781046CHEBI:9687SCHEMBL7781046DTXSID20332032Benzyl 2-(beta-D-glucopyranosyloxy)-5-hydroxybenzoateQ27108468
Show more names
2-(β-D-Glucopyranosyloxy)-5-hydroxybenzoic acid benzyl esterBenzoic acid, 2-(β-D-glucopyranosyloxy)-5-hydroxy-, phenylmethyl ester
benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
Database identifiers
- CAS
10590-85-9- PubChem CID
- 442989
- DTXSID
DTXSID20332032- ChEMBL
CHEMBL491378- ChEBI
CHEBI:9687- Nikkaji
- J15.598E
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Melting point
- 134 · 134-136 °C
- Boiling point
- 705.1 · 705.1±60.0 °C(Predicted)
- Density
- 1.485 · 1.485±0.06 g/cm3(Predicted)
- pka
- 9.29 · 9.29±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Trichocarpin is a benzyl ester.
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