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D- (-) -Salicin

CAT: 0024-sc-218004Size: 5 gDry Ice: NoHazardous: No
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CAS Number
138-52-3

Chemical Information

Salicin

Salicin is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a metabolite, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a member of benzyl alcohols, an aryl beta-D-glucoside and an aromatic primary alcohol. It is functionally related to a salicyl alcohol.

CAS Number138-52-3
PubChem CID439503
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Molecular FormulaC13H18O7
Molecular Weight286.28
XLogP-1.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity300
SMILES
C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey
NGFMICBWJRZIBI-UJPOAAIJSA-N
Chemical Structure
2D Structure
2D structure of Salicin
CAS: 138-52-3
CID: 439503
Formula: C13H18O7
MW: 286.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.28
XLogP3-1.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass286.10525291
Monoisotopic Mass286.10525291
Topological Polar Surface Area120 Ų
Heavy Atom Count20
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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