(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one

C14H16F3NO5 — CID 171558198

IUPAC(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
SMILESCC(O)[C@H]1O[C@H](C)[C@H](O)C(=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/h3-7,10,12-13,19-20H,1-2H3/t6?,7-,10+,12-,13-/m1/s1
InChIKeyZYAIGKFBBOYULY-ZJEORJKSSA-N
MW335.28 g/mol
LogP0.95
Rot. Bonds3

About (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one

(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one (PubChem CID 171558198) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one.

Molecular Properties

Compound Name(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
PubChem CID171558198
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Name(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
SMILESCC(O)[C@H]1O[C@H](C)[C@H](O)C(=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/h3-7,10,12-13,19-20H,1-2H3/t6?,7-,10+,12-,13-/m1/s1
InChIKeyZYAIGKFBBOYULY-ZJEORJKSSA-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
Ethane;1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-one
CID 144611086
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
[(3aS,4R,6R,7S,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]methanol
CID 171556666
(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
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556803
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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556888
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171556900
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The IUPAC name of (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one (CID 171558198) is (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one.
What is the SMILES notation for (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The canonical SMILES for (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one is CC(O)[C@H]1O[C@H](C)[C@H](O)C(=O)[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The InChIKey is ZYAIGKFBBOYULY-ZJEORJKSSA-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/h3-7,10,12-13,19-20H,1-2H3/t6?,7-,10+,12-,13-/m1/s1.
What are the key properties of (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one 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 (2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one is sourced from PubChem (CID 171558198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).