Neohesperidin Dihydrochalcone

Catalog	ACM20702776
CAS	20702-77-6
Structure
Synonyms	Neohesperidin DHC;1-(4-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one;FEMA No. 3811
IUPAC Name	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
Molecular Weight	612.6
Molecular Formula	C28H36O15
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=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
InChI Key	ITVGXXMINPYUHD-CUVHLRMHSA-N
Boiling Point	927.1±65.0 °C
Melting Point	156-158 °C
Flash Point	302.6°C
Purity	98%+
Density	1.61±0.1 g/cm³
Solubility	Freely soluble in hot water, very slightly soluble in cold water, practically insoluble in ether and benzene
Appearance	White powder
Exact Mass	612.20542044
Isomeric 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
Monoisotopic Mass	612.20542044
Physical State	Crystalline
Refractive Index	1.684
Storage Conditions	Dry place,under -20 °C
Topological Polar Surface Area	245 Ų