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

C19H25F3O10 — CID 122492098

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(C(F)(F)F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H25F3O10/c20-19(21,22)8-2-6(17-15(29)13(27)11(25)9(4-23)31-17)1-7(3-8)18-16(30)14(28)12(26)10(5-24)32-18/h1-3,9-18,23-30H,4-5H2/t9-,10-,11-,12-,13+,14+,15-,16?,17-,18-/m1/s1
InChIKeyXICNLWDXFNATAG-ZASWMNHPSA-N
MW470.39 g/mol
LogP-2.26
Rot. Bonds4

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol (PubChem CID 122492098) has the molecular formula C19H25F3O10 and a molecular weight of 470.39 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol
PubChem CID122492098
Molecular FormulaC19H25F3O10
Molecular Weight470.39 g/mol
Exact Mass470.14
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(C(F)(F)F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H25F3O10/c20-19(21,22)8-2-6(17-15(29)13(27)11(25)9(4-23)31-17)1-7(3-8)18-16(30)14(28)12(26)10(5-24)32-18/h1-3,9-18,23-30H,4-5H2/t9-,10-,11-,12-,13+,14+,15-,16?,17-,18-/m1/s1
InChIKeyXICNLWDXFNATAG-ZASWMNHPSA-N
XLogP-2.26
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 5-2.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
[(2S,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 22840453
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 162540634
3-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-enoic acid
CID 69029049

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol (CID 122492098) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(C(F)(F)F)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol?
The InChIKey is XICNLWDXFNATAG-ZASWMNHPSA-N. The full InChI is InChI=1S/C19H25F3O10/c20-19(21,22)8-2-6(17-15(29)13(27)11(25)9(4-23)31-17)1-7(3-8)18-16(30)14(28)12(26)10(5-24)32-18/h1-3,9-18,23-30H,4-5H2/t9-,10-,11-,12-,13+,14+,15-,16?,17-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol has a molecular weight of 470.39 g/mol, XLogP of -2.26, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 122492098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).