3-[(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]propan-1-ol

C18H24F3NO5 — CID 171557539

IUPAC3-[(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]propan-1-ol
SMILESC[C@H]1O[C@H](CCCO)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24F3NO5/c1-10-14-16(27-17(2,3)26-14)15(11(24-10)6-5-9-23)25-13-8-4-7-12(22-13)18(19,20)21/h4,7-8,10-11,14-16,23H,5-6,9H2,1-3H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyYBPSSRORDGCRTG-VMICZAGFSA-N
MW391.39 g/mol
LogP2.93
Rot. Bonds5

About 3-[(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]propan-1-ol

3-[(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]propan-1-ol (PubChem CID 171557539) has the molecular formula C18H24F3NO5 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[(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]propan-1-ol.

Molecular Properties

Compound Name3-[(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]propan-1-ol
PubChem CID171557539
Molecular FormulaC18H24F3NO5
Molecular Weight391.39 g/mol
Exact Mass391.16
IUPAC Name3-[(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]propan-1-ol
SMILESC[C@H]1O[C@H](CCCO)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24F3NO5/c1-10-14-16(27-17(2,3)26-14)15(11(24-10)6-5-9-23)25-13-8-4-7-12(22-13)18(19,20)21/h4,7-8,10-11,14-16,23H,5-6,9H2,1-3H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyYBPSSRORDGCRTG-VMICZAGFSA-N
XLogP2.93
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(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]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(trifluoromethyl)prop-2-enoxy]-6-fluoropyridine
CID 135032075
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
8-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]octan-1-ol
CID 18946528
2-[2-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-(trifluoromethyl)pyridin-4-yl]propan-2-ol
CID 71257560
[2-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-(trifluoromethyl)pyridin-4-yl]methanol
CID 71257562
(3S)-3-[4-[[3-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropan-1-ol
CID 140231303
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835802
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(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]propan-1-ol?
The IUPAC name of 3-[(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]propan-1-ol (CID 171557539) is 3-[(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]propan-1-ol.
What is the SMILES notation for 3-[(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]propan-1-ol?
The canonical SMILES for 3-[(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]propan-1-ol is C[C@H]1O[C@H](CCCO)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 3-[(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]propan-1-ol?
The InChIKey is YBPSSRORDGCRTG-VMICZAGFSA-N. The full InChI is InChI=1S/C18H24F3NO5/c1-10-14-16(27-17(2,3)26-14)15(11(24-10)6-5-9-23)25-13-8-4-7-12(22-13)18(19,20)21/h4,7-8,10-11,14-16,23H,5-6,9H2,1-3H3/t10-,11-,14+,15+,16+/m1/s1.
What are the key properties of 3-[(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]propan-1-ol?
3-[(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]propan-1-ol has a molecular weight of 391.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]propan-1-ol is sourced from PubChem (CID 171557539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).