neohesperidin dihydrochalcone

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

CAS: 20702-77-6

Molecular Formula	`C28H36O15`
Molecular Weight	612.6 g/mol
LogP	-0.3
Topological Polar Surface Area	245.0 A2
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	15
Rotatable Bonds	10
Exact Mass	612.20544
Heavy Atoms	43
Complexity	882.0

Chemical Identifiers

CAS Number	20702-77-6
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`
InChIKey	`ITVGXXMINPYUHD-CUVHLRMHSA-N`

📖 Product Overview

neohesperidin dihydrochalcone (CAS: 20702-77-6) is a chemical compound with molecular formula C28H36O15 and molecular weight 612.6 g/mol. Its IUPAC systematic name is 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. LogP -0.3 Topological Polar Surface Area 245.0 A2 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 15 Rotatable Bonds 10 Exact Mass 612.20544 Heavy Atoms 43 Complexity 882.0 InChI Key: ITVGXXMINPYUHD-CUVHLRMHSA-N. 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.

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