(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol

C36H32F8N2O9 — CID 171558614

IUPAC(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
SMILESOC[C@H]1O[C@H](c2ccccc2)C(Oc2ccc(-c3cccc([C@H]4O[C@H](C(F)F)[C@H](O)[C@H](O)[C@H]4Oc4cccc(C(F)(F)F)n4)c3)c(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H32F8N2O9/c37-34(38)32-27(51)26(50)31(53-22-11-5-10-21(45-22)35(39,40)41)29(55-32)18-9-4-8-17(14-18)19-12-13-23(46-33(19)36(42,43)44)54-30-25(49)24(48)20(15-47)52-28(30)16-6-2-1-3-7-16/h1-14,20,24-32,34,47-51H,15H2/t20-,24+,25+,26+,27-,28-,29-,30?,31-,32+/m1/s1
InChIKeyBKAWNNSIFNCWAS-SDPQOVMOSA-N
MW788.64 g/mol
LogP4.66
Rot. Bonds9

About (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol

(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol (PubChem CID 171558614) has the molecular formula C36H32F8N2O9 and a molecular weight of 788.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
PubChem CID171558614
Molecular FormulaC36H32F8N2O9
Molecular Weight788.64 g/mol
Exact Mass788.20
IUPAC Name(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
SMILESOC[C@H]1O[C@H](c2ccccc2)C(Oc2ccc(-c3cccc([C@H]4O[C@H](C(F)F)[C@H](O)[C@H](O)[C@H]4Oc4cccc(C(F)(F)F)n4)c3)c(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H32F8N2O9/c37-34(38)32-27(51)26(50)31(53-22-11-5-10-21(45-22)35(39,40)41)29(55-32)18-9-4-8-17(14-18)19-12-13-23(46-33(19)36(42,43)44)54-30-25(49)24(48)20(15-47)52-28(30)16-6-2-1-3-7-16/h1-14,20,24-32,34,47-51H,15H2/t20-,24+,25+,26+,27-,28-,29-,30?,31-,32+/m1/s1
InChIKeyBKAWNNSIFNCWAS-SDPQOVMOSA-N
XLogP4.66
TPSA163.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.64
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557471
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557931
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732378
(2R,3R,4S,5R,6S)-2-methyl-6-pyridin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558349
2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
CID 123426090
(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol
CID 161009433
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
(3R,4R,6S)-6-[2-(3-fluorophenyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 160775249
[(2S,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 22840453
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(3-thiophen-2-ylphenyl)oxolane-3,4-diol
CID 24853935

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol (CID 171558614) is (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol is OC[C@H]1O[C@H](c2ccccc2)C(Oc2ccc(-c3cccc([C@H]4O[C@H](C(F)F)[C@H](O)[C@H](O)[C@H]4Oc4cccc(C(F)(F)F)n4)c3)c(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The InChIKey is BKAWNNSIFNCWAS-SDPQOVMOSA-N. The full InChI is InChI=1S/C36H32F8N2O9/c37-34(38)32-27(51)26(50)31(53-22-11-5-10-21(45-22)35(39,40)41)29(55-32)18-9-4-8-17(14-18)19-12-13-23(46-33(19)36(42,43)44)54-30-25(49)24(48)20(15-47)52-28(30)16-6-2-1-3-7-16/h1-14,20,24-32,34,47-51H,15H2/t20-,24+,25+,26+,27-,28-,29-,30?,31-,32+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol has a molecular weight of 788.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol is sourced from PubChem (CID 171558614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).