1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone

C14H16F3NO5 — CID 171557050

IUPAC1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3NO5/c1-6(19)12-13(11(21)10(20)7(2)22-12)23-9-5-3-4-8(18-9)14(15,16)17/h3-5,7,10-13,20-21H,1-2H3/t7-,10+,11+,12-,13-/m1/s1
InChIKeyTWLIXSXMOBYVTQ-BIRIHMBJSA-N
MW335.28 g/mol
LogP0.95
Rot. Bonds3

About 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone

1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone (PubChem CID 171557050) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
PubChem CID171557050
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Name1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3NO5/c1-6(19)12-13(11(21)10(20)7(2)22-12)23-9-5-3-4-8(18-9)14(15,16)17/h3-5,7,10-13,20-21H,1-2H3/t7-,10+,11+,12-,13-/m1/s1
InChIKeyTWLIXSXMOBYVTQ-BIRIHMBJSA-N
XLogP0.95
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-Trifluoromethyl-2-pyridinyloxy)butyric acid
CID 20069405
2-[6-(Trifluoromethyl)pyridin-2-yl]oxypropanoic acid
CID 154294965
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 171556632
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
1-[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethanone
CID 171556887
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033
methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate
CID 171557131
2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
CID 171557261

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone (CID 171557050) is 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone is CC(=O)[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone?
The InChIKey is TWLIXSXMOBYVTQ-BIRIHMBJSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-6(19)12-13(11(21)10(20)7(2)22-12)23-9-5-3-4-8(18-9)14(15,16)17/h3-5,7,10-13,20-21H,1-2H3/t7-,10+,11+,12-,13-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone?
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone has a molecular weight of 335.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone is sourced from PubChem (CID 171557050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).