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

C25H33ClO7 — CID 25168568

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)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(C)O)cc2Cl)cc1
InChIInChI=1S/C25H33ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,14,21-25,27-31H,3,8,11-13H2,1-2H3/t14?,21-,22-,23+,24-,25+/m1/s1
InChIKeyMAISLFRSPARSGN-GEMFNBEASA-N
MW480.99 g/mol
LogP1.91
Rot. Bonds9

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

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25168568) has the molecular formula C25H33ClO7 and a molecular weight of 480.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25168568
Molecular FormulaC25H33ClO7
Molecular Weight480.99 g/mol
Exact Mass480.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)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(C)O)cc2Cl)cc1
InChIInChI=1S/C25H33ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,14,21-25,27-31H,3,8,11-13H2,1-2H3/t14?,21-,22-,23+,24-,25+/m1/s1
InChIKeyMAISLFRSPARSGN-GEMFNBEASA-N
XLogP1.91
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)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-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25168568) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)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(C)O)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MAISLFRSPARSGN-GEMFNBEASA-N. The full InChI is InChI=1S/C25H33ClO7/c1-3-15-4-6-16(7-5-15)8-17-9-19(18(10-20(17)26)13-32-12-14(2)28)25-24(31)23(30)22(29)21(11-27)33-25/h4-7,9-10,14,21-25,27-31H,3,8,11-13H2,1-2H3/t14?,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 480.99 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-hydroxypropoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25168568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).