(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C17H16F3N3O6 — CID 142552211

IUPAC(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESC[C@H]1OC[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C17H16F3N3O6/c1-6-27-5-11-15(28-6)13(14(24)16(29-11)17(25)26)23-4-10(21-22-23)7-2-8(18)12(20)9(19)3-7/h2-4,6,11,13-16,24H,5H2,1H3,(H,25,26)/t6-,11+,13+,14+,15-,16+/m0/s1
InChIKeyUOKWDZAWZVZIHT-VEXRZOFGSA-N
MW415.32 g/mol
LogP0.88
Rot. Bonds3

About (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 142552211) has the molecular formula C17H16F3N3O6 and a molecular weight of 415.32 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID142552211
Molecular FormulaC17H16F3N3O6
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESC[C@H]1OC[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C17H16F3N3O6/c1-6-27-5-11-15(28-6)13(14(24)16(29-11)17(25)26)23-4-10(21-22-23)7-2-8(18)12(20)9(19)3-7/h2-4,6,11,13-16,24H,5H2,1H3,(H,25,26)/t6-,11+,13+,14+,15-,16+/m0/s1
InChIKeyUOKWDZAWZVZIHT-VEXRZOFGSA-N
XLogP0.88
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 142552211) is (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is C[C@H]1OC[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1.
What is the InChIKey of (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is UOKWDZAWZVZIHT-VEXRZOFGSA-N. The full InChI is InChI=1S/C17H16F3N3O6/c1-6-27-5-11-15(28-6)13(14(24)16(29-11)17(25)26)23-4-10(21-22-23)7-2-8(18)12(20)9(19)3-7/h2-4,6,11,13-16,24H,5H2,1H3,(H,25,26)/t6-,11+,13+,14+,15-,16+/m0/s1.
What are the key properties of (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 415.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 142552211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).