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Hesperidin dihydrochalcone

CAT: 0013-GTR19239352-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239352-01Size:25 mg
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Description
Hesperidin dihydrochalcone is a safe, high-intensity sweetener with demonstrated antioxidant and organoprotective properties. It is used in research models to study metabolic health, hepatorenal function, and gastrointestinal microbiota interactions in vitro and in vivo.
CAS Number
35573-79-6
Smiles
C (CCC1=CC (O) =C (OC) C=C1) (=O) C2=C (O) C=C (O[C@@H]3O[C@H] (CO[C@H]4[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O4) [C@@H] (O) [C@H] (O) [C@H]3O) C=C2O
Molecular Formula
C28H36O15
Molecular Weight
612.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-(2,6-Dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CAS Number35573-79-6
PubChem CID10232645
IUPAC Name1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
Molecular FormulaC28H36O15
Molecular Weight612.6
XLogP-0.9
Topological Polar Surface Area245
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity882
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C28H36O15/c1-11-21(33)23(35)25(37)27(41-11)40-10-19-22(34)24(36)26(38)28(43-19)42-13-8-16(31)20(17(32)9-13)14(29)5-3-12-4-6-18(39-2)15(30)7-12/h4,6-9,11,19,21-28,30-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
RLZYBHOBTOBLGG-PJOVQGMDSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,6-Dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CAS: 35573-79-6
CID: 10232645
Formula: C28H36O15
MW: 612.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.6
XLogP3-0.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Exact Mass612.20542044
Monoisotopic Mass612.20542044
Topological Polar Surface Area245 Ų
Heavy Atom Count43
Formal Charge0
Complexity882
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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