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

C13H14F3NO6 — CID 171558805

IUPAC(2S,3R,4S,5R,6R)-4,5-dihydroxy-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](O)[C@H]1O
InChIInChI=1S/C13H14F3NO6/c1-5-8(18)9(19)10(11(22-5)12(20)21)23-7-4-2-3-6(17-7)13(14,15)16/h2-5,8-11,18-19H,1H3,(H,20,21)/t5-,8+,9+,10-,11+/m1/s1
InChIKeyVPVYNKQKVWBHEW-JGVZAMNVSA-N
MW337.25 g/mol
LogP0.44
Rot. Bonds3

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

(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid (PubChem CID 171558805) has the molecular formula C13H14F3NO6 and a molecular weight of 337.25 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
PubChem CID171558805
Molecular FormulaC13H14F3NO6
Molecular Weight337.25 g/mol
Exact Mass337.08
IUPAC Name(2S,3R,4S,5R,6R)-4,5-dihydroxy-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](O)[C@H]1O
InChIInChI=1S/C13H14F3NO6/c1-5-8(18)9(19)10(11(22-5)12(20)21)23-7-4-2-3-6(17-7)13(14,15)16/h2-5,8-11,18-19H,1H3,(H,20,21)/t5-,8+,9+,10-,11+/m1/s1
InChIKeyVPVYNKQKVWBHEW-JGVZAMNVSA-N
XLogP0.44
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Picoxystrobin metabolite 12
CID 138394699
2-(6-Trifluoromethyl-2-pyridinyloxy)butyric acid
CID 20069405
2-[[6-(Trifluoromethyl)-2-pyridyl]oxy]acetic acid
CID 114335163
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
(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
(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
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid (CID 171558805) is (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-4,5-dihydroxy-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](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
The InChIKey is VPVYNKQKVWBHEW-JGVZAMNVSA-N. The full InChI is InChI=1S/C13H14F3NO6/c1-5-8(18)9(19)10(11(22-5)12(20)21)23-7-4-2-3-6(17-7)13(14,15)16/h2-5,8-11,18-19H,1H3,(H,20,21)/t5-,8+,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid has a molecular weight of 337.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171558805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).