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]prop-2-yn-1-ol

C18H20F3NO5 — CID 171558035

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]prop-2-yn-1-ol
SMILESC[C@H]1O[C@H](C#CCO)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20F3NO5/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,9H2,1-3H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyIXVUWNGOBDGTAL-VMICZAGFSA-N
MW387.35 g/mol
LogP2.15
Rot. Bonds2

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]prop-2-yn-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]prop-2-yn-1-ol (PubChem CID 171558035) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 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]prop-2-yn-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]prop-2-yn-1-ol
PubChem CID171558035
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
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]prop-2-yn-1-ol
SMILESC[C@H]1O[C@H](C#CCO)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20F3NO5/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,9H2,1-3H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyIXVUWNGOBDGTAL-VMICZAGFSA-N
XLogP2.15
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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]prop-2-yn-1-ol with MolForge

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Related Compounds

(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
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
1,1,1-Trifluoro-2-methyl-3-[(6-methyl-2-pyridinyl)oxy]propan-2-ol
CID 124087880
2-methyl-6-[(2R)-1,1,1-trifluoro-3-methoxybut-3-en-2-yl]oxypyridine
CID 166817822
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
2-methyl-6-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxypyridine
CID 170263788
(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
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556623
[(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]prop-2-yn-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]prop-2-yn-1-ol (CID 171558035) 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]prop-2-yn-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]prop-2-yn-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]prop-2-yn-1-ol is C[C@H]1O[C@H](C#CCO)[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]prop-2-yn-1-ol?
The InChIKey is IXVUWNGOBDGTAL-VMICZAGFSA-N. The full InChI is InChI=1S/C18H20F3NO5/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,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]prop-2-yn-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]prop-2-yn-1-ol has a molecular weight of 387.35 g/mol, XLogP of 2.15, 2 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]prop-2-yn-1-ol is sourced from PubChem (CID 171558035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).