[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C22H24F3N3O5 — CID 156643735

IUPAC[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESC=CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C22H24F3N3O5/c1-5-6-16-20(31-11(2)29)19(21-17(32-16)10-30-22(3,4)33-21)28-9-15(26-27-28)12-7-13(23)18(25)14(24)8-12/h5,7-9,16-17,19-21H,1,6,10H2,2-4H3/t16-,17-,19-,20+,21+/m1/s1
InChIKeyWJDFIXIOTKXZFZ-LPOYBJAFSA-N
MW467.44 g/mol
LogP3.33
Rot. Bonds5

About [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 156643735) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID156643735
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESC=CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C22H24F3N3O5/c1-5-6-16-20(31-11(2)29)19(21-17(32-16)10-30-22(3,4)33-21)28-9-15(26-27-28)12-7-13(23)18(25)14(24)8-12/h5,7-9,16-17,19-21H,1,6,10H2,2-4H3/t16-,17-,19-,20+,21+/m1/s1
InChIKeyWJDFIXIOTKXZFZ-LPOYBJAFSA-N
XLogP3.33
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 156643735) is [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is C=CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is WJDFIXIOTKXZFZ-LPOYBJAFSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-5-6-16-20(31-11(2)29)19(21-17(32-16)10-30-22(3,4)33-21)28-9-15(26-27-28)12-7-13(23)18(25)14(24)8-12/h5,7-9,16-17,19-21H,1,6,10H2,2-4H3/t16-,17-,19-,20+,21+/m1/s1.
What are the key properties of [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 467.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 156643735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).