(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H25FO5S — CID 68967851

IUPAC(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(C(Cc3ccccc3)c3cccs3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25FO5S/c25-18-9-8-15(24-23(29)22(28)21(27)19(13-26)30-24)12-16(18)17(20-7-4-10-31-20)11-14-5-2-1-3-6-14/h1-10,12,17,19,21-24,26-29H,11,13H2/t17?,19-,21-,22+,23-,24+/m1/s1
InChIKeyCWFZLMMDPDBDDH-DRQGVTNJSA-N
MW444.52 g/mol
LogP2.78
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68967851) has the molecular formula C24H25FO5S and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68967851
Molecular FormulaC24H25FO5S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(C(Cc3ccccc3)c3cccs3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25FO5S/c25-18-9-8-15(24-23(29)22(28)21(27)19(13-26)30-24)12-16(18)17(20-7-4-10-31-20)11-14-5-2-1-3-6-14/h1-10,12,17,19,21-24,26-29H,11,13H2/t17?,19-,21-,22+,23-,24+/m1/s1
InChIKeyCWFZLMMDPDBDDH-DRQGVTNJSA-N
XLogP2.78
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.78
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-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68967851) is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(F)c(C(Cc3ccccc3)c3cccs3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CWFZLMMDPDBDDH-DRQGVTNJSA-N. The full InChI is InChI=1S/C24H25FO5S/c25-18-9-8-15(24-23(29)22(28)21(27)19(13-26)30-24)12-16(18)17(20-7-4-10-31-20)11-14-5-2-1-3-6-14/h1-10,12,17,19,21-24,26-29H,11,13H2/t17?,19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 444.52 g/mol, XLogP of 2.78, 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-fluoro-3-(2-phenyl-1-thiophen-2-ylethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68967851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).