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(-) -3-O -Acetylcatechin

CAT: 0013-GTR19232112Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232112Size:5 mg
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Description
(-) -3-O -Acetylcatechin
CAS Number
116935-88-7
Purity
95.0% (HPLC)
Notes
For research use only.

Chemical Information

(-)-3-O-Acetylcatechin
CAS Number116935-88-7
PubChem CID10892921
IUPAC Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
Molecular FormulaC17H16O7
Molecular Weight332.3
XLogP0.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity456
SMILES
CC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C17H16O7/c1-8(18)23-16-7-11-13(21)5-10(19)6-15(11)24-17(16)9-2-3-12(20)14(22)4-9/h2-6,16-17,19-22H,7H2,1H3/t16-,17+/m0/s1
InChIKey
CCTIBFOBERZTCX-DLBZAZTESA-N
Chemical Structure
2D Structure
2D structure of (-)-3-O-Acetylcatechin
CAS: 116935-88-7
CID: 10892921
Formula: C17H16O7
MW: 332.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.3
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass332.08960285
Monoisotopic Mass332.08960285
Topological Polar Surface Area116 Ų
Heavy Atom Count24
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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