(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C21H24ClFO5S — CID 58239020

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H24ClFO5S/c1-2-28-16-6-3-11(8-15(16)23)7-13-9-12(4-5-14(13)22)21-20(27)19(26)18(25)17(10-24)29-21/h3-6,8-9,17-21,24-27H,2,7,10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyODFDVLLXMLRHQI-ADAARDCZSA-N
MW442.94 g/mol
LogP2.70
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 58239020) has the molecular formula C21H24ClFO5S and a molecular weight of 442.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID58239020
Molecular FormulaC21H24ClFO5S
Molecular Weight442.94 g/mol
Exact Mass442.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H24ClFO5S/c1-2-28-16-6-3-11(8-15(16)23)7-13-9-12(4-5-14(13)22)21-20(27)19(26)18(25)17(10-24)29-21/h3-6,8-9,17-21,24-27H,2,7,10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyODFDVLLXMLRHQI-ADAARDCZSA-N
XLogP2.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 58239020) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ODFDVLLXMLRHQI-ADAARDCZSA-N. The full InChI is InChI=1S/C21H24ClFO5S/c1-2-28-16-6-3-11(8-15(16)23)7-13-9-12(4-5-14(13)22)21-20(27)19(26)18(25)17(10-24)29-21/h3-6,8-9,17-21,24-27H,2,7,10H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 442.94 g/mol, XLogP of 2.70, 6 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-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 58239020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).