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

C21H23ClF2O5S — CID 58239037

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1cc(F)c(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H23ClF2O5S/c1-2-29-16-8-14(23)12(7-15(16)24)6-11-5-10(3-4-13(11)22)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyASVKCCMEOSFIGY-ADAARDCZSA-N
MW460.93 g/mol
LogP2.84
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 58239037) has the molecular formula C21H23ClF2O5S and a molecular weight of 460.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID58239037
Molecular FormulaC21H23ClF2O5S
Molecular Weight460.93 g/mol
Exact Mass460.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1cc(F)c(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H23ClF2O5S/c1-2-29-16-8-14(23)12(7-15(16)24)6-11-5-10(3-4-13(11)22)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyASVKCCMEOSFIGY-ADAARDCZSA-N
XLogP2.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 52.84
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-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 58239037) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)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-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1cc(F)c(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-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ASVKCCMEOSFIGY-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23ClF2O5S/c1-2-29-16-8-14(23)12(7-15(16)24)6-11-5-10(3-4-13(11)22)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 460.93 g/mol, XLogP of 2.84, 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-2,5-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 58239037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).