(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

C16H18F3NO5S — CID 171557917

IUPAC(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
SMILESC[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2SC(C)(C)O[C@H]21
InChIInChI=1S/C16H18F3NO5S/c1-7-10-13(26-15(2,3)25-10)11(12(23-7)14(21)22)24-9-6-4-5-8(20-9)16(17,18)19/h4-7,10-13H,1-3H3,(H,21,22)/t7-,10+,11+,12+,13+/m1/s1
InChIKeyKGVKUHVQRGSVRX-WIACFNBBSA-N
MW393.38 g/mol
LogP2.96
Rot. Bonds3

About (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

(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 (PubChem CID 171557917) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171557917
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name(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
SMILESC[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2SC(C)(C)O[C@H]21
InChIInChI=1S/C16H18F3NO5S/c1-7-10-13(26-15(2,3)25-10)11(12(23-7)14(21)22)24-9-6-4-5-8(20-9)16(17,18)19/h4-7,10-13H,1-3H3,(H,21,22)/t7-,10+,11+,12+,13+/m1/s1
InChIKeyKGVKUHVQRGSVRX-WIACFNBBSA-N
XLogP2.96
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
(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
(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171557731
(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171558198
(3aR,4S,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-carbaldehyde
CID 171558749
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171558805
(3aR,4S,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde
CID 177775642
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]prop-2-yn-1-one
CID 177775719
(2R,3R,4S,5S)-2-(2-methylsulfanylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 178008059

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@H](C(=O)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2SC(C)(C)O[C@H]21.
What is the InChIKey of (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?
The InChIKey is KGVKUHVQRGSVRX-WIACFNBBSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-7-10-13(26-15(2,3)25-10)11(12(23-7)14(21)22)24-9-6-4-5-8(20-9)16(17,18)19/h4-7,10-13H,1-3H3,(H,21,22)/t7-,10+,11+,12+,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171557917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).