1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole

C20H22F3N3O4 — CID 175838195

IUPAC1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILES[2H][C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCO2
InChIInChI=1S/C20H22F3N3O4/c1-19(2)28-10-16-18(30-19)15(8-20(29-16)4-3-5-27-20)26-9-14(24-25-26)11-6-12(21)17(23)13(22)7-11/h6-7,9,15-16,18H,3-5,8,10H2,1-2H3/t15-,16-,18-,20+/m1/s1/i8D/t8-,15-,16-,18-,20+
InChIKeyTWQUKTZZCQGLIL-BFSUMBFGSA-N
MW426.41 g/mol
LogP3.35
Rot. Bonds2

About 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 175838195) has the molecular formula C20H22F3N3O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID175838195
Molecular FormulaC20H22F3N3O4
Molecular Weight426.41 g/mol
Exact Mass426.16
IUPAC Name1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILES[2H][C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCO2
InChIInChI=1S/C20H22F3N3O4/c1-19(2)28-10-16-18(30-19)15(8-20(29-16)4-3-5-27-20)26-9-14(24-25-26)11-6-12(21)17(23)13(22)7-11/h6-7,9,15-16,18H,3-5,8,10H2,1-2H3/t15-,16-,18-,20+/m1/s1/i8D/t8-,15-,16-,18-,20+
InChIKeyTWQUKTZZCQGLIL-BFSUMBFGSA-N
XLogP3.35
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 175838195) is 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole is [2H][C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCO2.
What is the InChIKey of 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is TWQUKTZZCQGLIL-BFSUMBFGSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-19(2)28-10-16-18(30-19)15(8-20(29-16)4-3-5-27-20)26-9-14(24-25-26)11-6-12(21)17(23)13(22)7-11/h6-7,9,15-16,18H,3-5,8,10H2,1-2H3/t15-,16-,18-,20+/m1/s1/i8D/t8-,15-,16-,18-,20+.
What are the key properties of 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 426.41 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 175838195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).