8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C22H20FN3O5 — CID 155708987

IUPAC8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESO=C(O)C1CC(n2cc(-c3cccc(F)c3)nn2)C2OC(c3ccccc3)OCC2O1
InChIInChI=1S/C22H20FN3O5/c23-15-8-4-7-14(9-15)16-11-26(25-24-16)17-10-18(21(27)28)30-19-12-29-22(31-20(17)19)13-5-2-1-3-6-13/h1-9,11,17-20,22H,10,12H2,(H,27,28)
InChIKeyCLMYMFLPPYGVKF-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.98
Rot. Bonds4

About 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 155708987) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID155708987
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESO=C(O)C1CC(n2cc(-c3cccc(F)c3)nn2)C2OC(c3ccccc3)OCC2O1
InChIInChI=1S/C22H20FN3O5/c23-15-8-4-7-14(9-15)16-11-26(25-24-16)17-10-18(21(27)28)30-19-12-29-22(31-20(17)19)13-5-2-1-3-6-13/h1-9,11,17-20,22H,10,12H2,(H,27,28)
InChIKeyCLMYMFLPPYGVKF-UHFFFAOYSA-N
XLogP2.98
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-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
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
(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 157041238
8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 175841014
(2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142552524
methyl (2S,4aR,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 157041299
methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 168801380
CID 155709010
CID 155709010
(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 157041257
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
[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 168833251
(4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 166844885

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 155708987) is 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is O=C(O)C1CC(n2cc(-c3cccc(F)c3)nn2)C2OC(c3ccccc3)OCC2O1.
What is the InChIKey of 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is CLMYMFLPPYGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c23-15-8-4-7-14(9-15)16-11-26(25-24-16)17-10-18(21(27)28)30-19-12-29-22(31-20(17)19)13-5-2-1-3-6-13/h1-9,11,17-20,22H,10,12H2,(H,27,28).
What are the key properties of 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 155708987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).