(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol

C19H25F3O10S — CID 70476316

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3cccc(C(F)(F)F)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H25F3O10S/c20-19(21,22)7-2-1-3-8(4-7)33-17-14(28)15(29)18(30,10(6-24)32-17)16-13(27)12(26)11(25)9(5-23)31-16/h1-4,9-17,23-30H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyJENJOWYMSLOISC-LTHBGAKLSA-N
MW502.46 g/mol
LogP-2.19
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (PubChem CID 70476316) has the molecular formula C19H25F3O10S and a molecular weight of 502.46 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
PubChem CID70476316
Molecular FormulaC19H25F3O10S
Molecular Weight502.46 g/mol
Exact Mass502.11
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3cccc(C(F)(F)F)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H25F3O10S/c20-19(21,22)7-2-1-3-8(4-7)33-17-14(28)15(29)18(30,10(6-24)32-17)16-13(27)12(26)11(25)9(5-23)31-16/h1-4,9-17,23-30H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyJENJOWYMSLOISC-LTHBGAKLSA-N
XLogP-2.19
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 5-2.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol (CID 70476316) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H]([C@]2(O)[C@H](O)[C@@H](O)[C@H](Sc3cccc(C(F)(F)F)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
The InChIKey is JENJOWYMSLOISC-LTHBGAKLSA-N. The full InChI is InChI=1S/C19H25F3O10S/c20-19(21,22)7-2-1-3-8(4-7)33-17-14(28)15(29)18(30,10(6-24)32-17)16-13(27)12(26)11(25)9(5-23)31-16/h1-4,9-17,23-30H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol has a molecular weight of 502.46 g/mol, XLogP of -2.19, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).