(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid

C14H14F3NO6 — CID 171557731

IUPAC(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
SMILESC[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O
InChIInChI=1S/C14H14F3NO6/c1-6-10(20)7(5-19)11(12(23-6)13(21)22)24-9-4-2-3-8(18-9)14(15,16)17/h2-7,10-12,20H,1H3,(H,21,22)/t6-,7+,10+,11-,12+/m1/s1
InChIKeyNCSHUMMDBCOAJO-QWGROXHOSA-N
MW349.26 g/mol
LogP0.90
Rot. Bonds4

About (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid (PubChem CID 171557731) has the molecular formula C14H14F3NO6 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
PubChem CID171557731
Molecular FormulaC14H14F3NO6
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
SMILESC[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O
InChIInChI=1S/C14H14F3NO6/c1-6-10(20)7(5-19)11(12(23-6)13(21)22)24-9-4-2-3-8(18-9)14(15,16)17/h2-7,10-12,20H,1H3,(H,21,22)/t6-,7+,10+,11-,12+/m1/s1
InChIKeyNCSHUMMDBCOAJO-QWGROXHOSA-N
XLogP0.90
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Picoxystrobin metabolite 12
CID 138394699
2-(6-Trifluoromethyl-2-pyridinyloxy)butyric acid
CID 20069405
(2R,3S,4S,5R)-3-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 156444879
3-[2-Methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 156444880
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
(2R,3R,4S,5R,6R)-6-ethyl-4-(hydroxymethyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol
CID 171557304
(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-carboxylic acid
CID 171557670
(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]oxathiolo[5,4-c]pyran-6-carboxylic acid
CID 171557917
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid
CID 171557938
(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171558198
2-[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-yl]oxypropan-2-ol
CID 171558350
(2S,3R,4S,5R,6R)-5-hydroxy-4-(hydroxymethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 171558718

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid (CID 171557731) is (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid is C[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The InChIKey is NCSHUMMDBCOAJO-QWGROXHOSA-N. The full InChI is InChI=1S/C14H14F3NO6/c1-6-10(20)7(5-19)11(12(23-6)13(21)22)24-9-4-2-3-8(18-9)14(15,16)17/h2-7,10-12,20H,1H3,(H,21,22)/t6-,7+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid has a molecular weight of 349.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171557731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).