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

C22H18F3N3O6 — CID 175803227

IUPAC(2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid
SMILESO=C(O)[C@@]1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C22H18F3N3O6/c23-13-6-12(7-14(24)18(13)25)15-8-28(27-26-15)22(21(30)31)17(29)10-32-16-9-33-20(34-19(16)22)11-4-2-1-3-5-11/h1-8,16-17,19-20,29H,9-10H2,(H,30,31)/t16-,17+,19+,20+,22-/m1/s1
InChIKeyKCNBAOXCWNYRNO-WDMRIIIPSA-N
MW477.40 g/mol
LogP2.02
Rot. Bonds4

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

(2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid (PubChem CID 175803227) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid
PubChem CID175803227
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name(2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid
SMILESO=C(O)[C@@]1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C22H18F3N3O6/c23-13-6-12(7-14(24)18(13)25)15-8-28(27-26-15)22(21(30)31)17(29)10-32-16-9-33-20(34-19(16)22)11-4-2-1-3-5-11/h1-8,16-17,19-20,29H,9-10H2,(H,30,31)/t16-,17+,19+,20+,22-/m1/s1
InChIKeyKCNBAOXCWNYRNO-WDMRIIIPSA-N
XLogP2.02
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid with MolForge

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Related Compounds

(2S,4aR,6R,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbonyl chloride
CID 156682896
methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 138505866
methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 155005702
methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
CID 155201759
(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 155201751
6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 166881730
methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate
CID 175167784
methyl (4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 156682871
4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide
CID 166881694
methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate
CID 163870254
(2S,4aR,6R,7R,8R,8aR)-7-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 155194091

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid?
The IUPAC name of (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid (CID 175803227) is (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid.
What is the SMILES notation for (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid?
The canonical SMILES for (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid is O=C(O)[C@@]1(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid?
The InChIKey is KCNBAOXCWNYRNO-WDMRIIIPSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c23-13-6-12(7-14(24)18(13)25)15-8-28(27-26-15)22(21(30)31)17(29)10-32-16-9-33-20(34-19(16)22)11-4-2-1-3-5-11/h1-8,16-17,19-20,29H,9-10H2,(H,30,31)/t16-,17+,19+,20+,22-/m1/s1.
What are the key properties of (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid?
(2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid has a molecular weight of 477.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carboxylic acid is sourced from PubChem (CID 175803227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).