(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClF2O6 — CID 25168703

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1
InChIInChI=1S/C24H29ClF2O6/c1-2-13-3-5-14(6-4-13)7-15-8-17(16(9-18(15)25)11-32-12-20(26)27)24-23(31)22(30)21(29)19(10-28)33-24/h3-6,8-9,19-24,28-31H,2,7,10-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyPUXBIQNREQEAEK-ZXGKGEBGSA-N
MW486.94 g/mol
LogP2.79
Rot. Bonds9

About (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25168703) has the molecular formula C24H29ClF2O6 and a molecular weight of 486.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25168703
Molecular FormulaC24H29ClF2O6
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1
InChIInChI=1S/C24H29ClF2O6/c1-2-13-3-5-14(6-4-13)7-15-8-17(16(9-18(15)25)11-32-12-20(26)27)24-23(31)22(30)21(29)19(10-28)33-24/h3-6,8-9,19-24,28-31H,2,7,10-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyPUXBIQNREQEAEK-ZXGKGEBGSA-N
XLogP2.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25168703) is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PUXBIQNREQEAEK-ZXGKGEBGSA-N. The full InChI is InChI=1S/C24H29ClF2O6/c1-2-13-3-5-14(6-4-13)7-15-8-17(16(9-18(15)25)11-32-12-20(26)27)24-23(31)22(30)21(29)19(10-28)33-24/h3-6,8-9,19-24,28-31H,2,7,10-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.94 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2,2-difluoroethoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25168703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).