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

C17H18F3NO4 — CID 171556585

IUPAC2-[[(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
SMILESC#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H18F3NO4/c1-5-10-14(15-13(9(2)22-10)24-16(3,4)25-15)23-12-8-6-7-11(21-12)17(18,19)20/h1,6-10,13-15H,2-4H3/t9-,10-,13+,14+,15+/m1/s1
InChIKeyFUCBKSNIZZBLPV-DKBJSJLHSA-N
MW357.33 g/mol
LogP2.79
Rot. Bonds2

About 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

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 (PubChem CID 171556585) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171556585
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2-[[(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
SMILESC#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H18F3NO4/c1-5-10-14(15-13(9(2)22-10)24-16(3,4)25-15)23-12-8-6-7-11(21-12)17(18,19)20/h1,6-10,13-15H,2-4H3/t9-,10-,13+,14+,15+/m1/s1
InChIKeyFUCBKSNIZZBLPV-DKBJSJLHSA-N
XLogP2.79
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluoropyridine
CID 13009134
2-Isopropoxy-6-(trifluoromethyl)pyridine
CID 53217421
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CID 89463743
2-Butan-2-yloxy-6-(trifluoromethyl)pyridine
CID 154485035
2-(Fluoromethyl)-6-(oxan-4-yloxy)pyridine
CID 163370150
2-(1,1-Difluoroethyl)-6-propan-2-yloxypyridine
CID 164741264
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is FUCBKSNIZZBLPV-DKBJSJLHSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-5-10-14(15-13(9(2)22-10)24-16(3,4)25-15)23-12-8-6-7-11(21-12)17(18,19)20/h1,6-10,13-15H,2-4H3/t9-,10-,13+,14+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 357.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).