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Neosperidin dihydrochalcone

CAT: 0607-N2473-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-N2473-100Size:100 mg
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CAS Number
20702-77-6
Product Name Alternative
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
≥22.6 mg/mL in DMSO; insoluble in H2O; ≥44.7 mg/mL in EtOH
Smiles
OC1=CC(CCC(C2=C(O)C=C(O[C@@H]([C@H](O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H]3O)O[C@@H](C)[C@@H]4O)[C@@H]4O)C=C2O)=O)=CC=C1OC
Molecular Formula
C28H36O15
Molecular Weight
612.21
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Neohesperidin dihydrochalcone

Neohesperidin dihydrochalcone is a member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has a role as a xenobiotic, a sweetening agent, a plant metabolite and an environmental contaminant. It is a neohesperidoside, a disaccharide derivative and a member of dihydrochalcones.

CAS Number20702-77-6
PubChem CID30231
IUPAC Name1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
Molecular FormulaC28H36O15
Molecular Weight612.6
XLogP-0.3
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)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
ITVGXXMINPYUHD-CUVHLRMHSA-N
Chemical Structure
2D Structure
2D structure of Neohesperidin dihydrochalcone
CAS: 20702-77-6
CID: 30231
Formula: C28H36O15
MW: 612.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.6
XLogP3-0.3
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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