1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole

C21H24FN3O4 — CID 170691976

IUPAC1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole
SMILESC#CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC
InChIInChI=1S/C21H24FN3O4/c1-5-7-16-19(26-4)18(20-17(28-16)12-27-21(2,3)29-20)25-11-15(23-24-25)13-8-6-9-14(22)10-13/h1,6,8-11,16-20H,7,12H2,2-4H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyJISJLFPXTXJERS-UEDWAMCQSA-N
MW401.44 g/mol
LogP2.58
Rot. Bonds4

About 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole

1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole (PubChem CID 170691976) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole.

Molecular Properties

Compound Name1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole
PubChem CID170691976
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole
SMILESC#CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC
InChIInChI=1S/C21H24FN3O4/c1-5-7-16-19(26-4)18(20-17(28-16)12-27-21(2,3)29-20)25-11-15(23-24-25)13-8-6-9-14(22)10-13/h1,6,8-11,16-20H,7,12H2,2-4H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyJISJLFPXTXJERS-UEDWAMCQSA-N
XLogP2.58
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole?
The IUPAC name of 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole (CID 170691976) is 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole.
What is the SMILES notation for 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole?
The canonical SMILES for 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole is C#CC[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC.
What is the InChIKey of 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole?
The InChIKey is JISJLFPXTXJERS-UEDWAMCQSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-5-7-16-19(26-4)18(20-17(28-16)12-27-21(2,3)29-20)25-11-15(23-24-25)13-8-6-9-14(22)10-13/h1,6,8-11,16-20H,7,12H2,2-4H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole?
1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole has a molecular weight of 401.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,8R,8aR)-7-methoxy-2,2-dimethyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3-fluorophenyl)triazole is sourced from PubChem (CID 170691976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).