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

C23H20FN3O5 — CID 157041299

IUPACmethyl (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
SMILESCOC(=O)C1=C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H20FN3O5/c1-29-22(28)19-11-18(27-12-17(25-26-27)15-8-5-9-16(24)10-15)21-20(31-19)13-30-23(32-21)14-6-3-2-4-7-14/h2-12,18,20-21,23H,13H2,1H3/t18-,20-,21-,23+/m1/s1
InChIKeyOFPATXKOICPJMR-LPOZWGFCSA-N
MW437.43 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 157041299) has the molecular formula C23H20FN3O5 and a molecular weight of 437.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID157041299
Molecular FormulaC23H20FN3O5
Molecular Weight437.43 g/mol
Exact Mass437.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H20FN3O5/c1-29-22(28)19-11-18(27-12-17(25-26-27)15-8-5-9-16(24)10-15)21-20(31-19)13-30-23(32-21)14-6-3-2-4-7-14/h2-12,18,20-21,23H,13H2,1H3/t18-,20-,21-,23+/m1/s1
InChIKeyOFPATXKOICPJMR-LPOZWGFCSA-N
XLogP3.20
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
(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
(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is OFPATXKOICPJMR-LPOZWGFCSA-N. The full InChI is InChI=1S/C23H20FN3O5/c1-29-22(28)19-11-18(27-12-17(25-26-27)15-8-5-9-16(24)10-15)21-20(31-19)13-30-23(32-21)14-6-3-2-4-7-14/h2-12,18,20-21,23H,13H2,1H3/t18-,20-,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157041299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).