2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine

C20H24F3NO3S — CID 171556731

IUPAC2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)SCCC[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H24F3NO3S/c1-5-14-18(26-16-10-6-9-15(24-16)20(21,22)23)13-8-7-11-28-19(3,4)27-17(13)12(2)25-14/h1,6,9-10,12-14,17-18H,7-8,11H2,2-4H3/t12-,13+,14-,17+,18-/m1/s1
InChIKeyNTHPECIIKIVFMH-NFBPQSOOSA-N
MW415.48 g/mol
LogP4.53
Rot. Bonds2

About 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine

2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171556731) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171556731
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)SCCC[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H24F3NO3S/c1-5-14-18(26-16-10-6-9-15(24-16)20(21,22)23)13-8-7-11-28-19(3,4)27-17(13)12(2)25-14/h1,6,9-10,12-14,17-18H,7-8,11H2,2-4H3/t12-,13+,14-,17+,18-/m1/s1
InChIKeyNTHPECIIKIVFMH-NFBPQSOOSA-N
XLogP4.53
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-[[2-(4-Ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine
CID 14538166
2-Methyl-6-(oxan-2-ylmethoxy)-4-(trifluoromethyl)pyridine
CID 23380590
2-(1-Methylsulfanylethyl)-6-(2,2,2-trifluoroethoxy)pyridine
CID 130388548
2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
(2R,3R,4S,5R,6R)-6-ethyl-4-(hydroxymethyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol
CID 171557304
(2R,3R,4S,5R,6R)-6-(3-hydroxyprop-1-ynyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557315
2-[(2R,3R,4R,5R,6R)-4,6-diethyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-yl]oxypropan-2-ol
CID 171557336
2,4-Dimethyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;2-methoxy-6-(trifluoromethyl)pyridine;propane
CID 171557852
(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557941
(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
CID 171557953
(2S,3R,4S,5S)-2-(phenylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558325
(3R,4S,5R)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]thiane-3,4-diol
CID 171558869

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171556731) is 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine is C#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)SCCC[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is NTHPECIIKIVFMH-NFBPQSOOSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-5-14-18(26-16-10-6-9-15(24-16)20(21,22)23)13-8-7-11-28-19(3,4)27-17(13)12(2)25-14/h1,6,9-10,12-14,17-18H,7-8,11H2,2-4H3/t12-,13+,14-,17+,18-/m1/s1.
What are the key properties of 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 415.48 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,7R,8R,10R,10aR)-8-ethynyl-2,2,10-trimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[4,3-g][1,3]oxathiocin-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171556731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).