2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine

C17H19F3N2O4 — CID 171556736

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine
SMILESC=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N2O4/c1-5-6-10-13(14-12(9(2)23-10)25-16(3,4)26-14)24-15-21-8-7-11(22-15)17(18,19)20/h6-10,12-14H,1H2,2-4H3/t9-,10-,12+,13+,14+/m1/s1
InChIKeyOZDGIGWSLDOXHJ-JHYOHUSXSA-N
MW372.34 g/mol
LogP2.89
Rot. Bonds3

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine

2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine (PubChem CID 171556736) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine
PubChem CID171556736
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine
SMILESC=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N2O4/c1-5-6-10-13(14-12(9(2)23-10)25-16(3,4)26-14)24-15-21-8-7-11(22-15)17(18,19)20/h6-10,12-14H,1H2,2-4H3/t9-,10-,12+,13+,14+/m1/s1
InChIKeyOZDGIGWSLDOXHJ-JHYOHUSXSA-N
XLogP2.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine (CID 171556736) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine is C=C=C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine?
The InChIKey is OZDGIGWSLDOXHJ-JHYOHUSXSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-5-6-10-13(14-12(9(2)23-10)25-16(3,4)26-14)24-15-21-8-7-11(22-15)17(18,19)20/h6-10,12-14H,1H2,2-4H3/t9-,10-,12+,13+,14+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine?
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine has a molecular weight of 372.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171556736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).