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

C21H26O5S — CID 46204509

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O5S/c1-2-26-16-8-6-13(7-9-16)10-14-4-3-5-15(11-14)21-20(25)19(24)18(23)17(12-22)27-21/h3-9,11,17-25H,2,10,12H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGWUVCALZIGPECU-ADAARDCZSA-N
MW390.50 g/mol
LogP1.91
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 46204509) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID46204509
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O5S/c1-2-26-16-8-6-13(7-9-16)10-14-4-3-5-15(11-14)21-20(25)19(24)18(23)17(12-22)27-21/h3-9,11,17-25H,2,10,12H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGWUVCALZIGPECU-ADAARDCZSA-N
XLogP1.91
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 46204509) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is GWUVCALZIGPECU-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O5S/c1-2-26-16-8-6-13(7-9-16)10-14-4-3-5-15(11-14)21-20(25)19(24)18(23)17(12-22)27-21/h3-9,11,17-25H,2,10,12H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 390.50 g/mol, XLogP of 1.91, 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-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 46204509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).