3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoatediethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium

3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium

CAS: 100447-55-0

Molecular Formula	`C29H37NO12`
Molecular Weight	591.6 g/mol
Topological Polar Surface Area	193.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	12
Rotatable Bonds	15
Exact Mass	591.23157
Heavy Atoms	42
Complexity	702.0

Chemical Identifiers

CAS Number	100447-55-0
SMILES	`CC[NH+](CC)CCOCCOC(=O)C1C(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O`
InChIKey	`YNNGGPDVBSEGQX-UMIAIAFLSA-N`

📖 Product Overview

3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoatediethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium (CAS: 100447-55-0) is a chemical compound with molecular formula C29H37NO12 and molecular weight 591.6 g/mol. Its IUPAC systematic name is 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium. Topological Polar Surface Area 193.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 12 Rotatable Bonds 15 Exact Mass 591.23157 Heavy Atoms 42 Complexity 702.0 InChI Key: YNNGGPDVBSEGQX-UMIAIAFLSA-N. SMILES: CC[NH+](CC)CCOCCOC(=O)C1C(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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Multi-source research profile: chemical properties, regulatory status, and sourcing guide for 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoatediethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium.

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