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

C21H25FO5S — CID 10409176

IUPAC(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(F)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H25FO5S/c1-2-12-3-5-13(6-4-12)9-14-10-15(22)7-8-16(14)27-21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyAMOLOKBTHPBYAR-YMQHIKHWSA-N
MW408.49 g/mol
LogP1.87
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 10409176) has the molecular formula C21H25FO5S and a molecular weight of 408.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID10409176
Molecular FormulaC21H25FO5S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(F)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H25FO5S/c1-2-12-3-5-13(6-4-12)9-14-10-15(22)7-8-16(14)27-21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyAMOLOKBTHPBYAR-YMQHIKHWSA-N
XLogP1.87
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 10409176) is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is CCc1ccc(Cc2cc(F)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is AMOLOKBTHPBYAR-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H25FO5S/c1-2-12-3-5-13(6-4-12)9-14-10-15(22)7-8-16(14)27-21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 408.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-fluorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 10409176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).