(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)

Basic Information

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CAS Number

1210344-57-2

Molecular Formula

C22H25ClO7

Molecular Weight

436.89 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

630.5±55.0°C at 760 mmHg

SMILES

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CCOc1ccc(Cc2cc(ccc2Cl)[C@@]3(OC[C@]4(CO)O3)[C@H](O)[C@@H](O)[C@@H]4O)cc1

InChI

InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1

InChIKey

MCIACXAZCBVDEE-CUUWFGFTSA-N

LogP

1.3564999999999992

Topological Polar Surface Area

108.61000000000001 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Complexity

586

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Ertugliflozin
(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
(1S,2S,3S,4R,5S)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-hydroxymethyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
cc-212
CHEMBL1770248
SureCN181047
UNII-6C282481IP
1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose
PF04971729
Ertugliflozin isomer
PF 04971729
6C282481IP
Steglatro
Ertugliflozin (PF 04971729)
(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
(1S,2S,3S,4R)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

MDL Number

MFCD21609259

FAQ

What are the physical and chemical properties of (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CAS: 1210344-57-2)?

The compound is a solid with a crystalline form. Its molecular weight is approximately 522.32 g/mol. It has low solubility in water but is more soluble in organic solvents such as ethanol and acetone. Chemically, it is reactive and can undergo hydrolysis and substitution reactions.

How is (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CAS: 1210344-57-2) typically synthesized?

This compound can be synthesized through a multi-step process involving coupling reactions and ring formation. Common synthetic routes include the use of protective groups, palladium-catalyzed coupling, and oxazoline formation. The yield and selectivity can vary depending on the specific conditions and reagents used.

What industries use (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CAS: 1210344-57-2)?

This compound is primarily used in pharmaceutical and biomedical industries for the development of new drug candidates and as a research reagent. Its applications also extend to polymer chemistry and materials science, where it can be used as a monomer or cross-linking agent.

What precautions should be taken when handling (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CAS: 1210344-57-2)?

When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up using appropriate methods and materials. Always consult the safety data sheet (SDS) for detailed instructions and emergency procedures.