(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

C23H22FN3O6 — CID 157041238

IUPAC(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C23H22FN3O6/c1-30-20-18(27-11-16(25-26-27)14-8-5-9-15(24)10-14)19-17(32-21(20)22(28)29)12-31-23(33-19)13-6-3-2-4-7-13/h2-11,17-21,23H,12H2,1H3,(H,28,29)/t17-,18+,19+,20-,21-,23?/m1/s1
InChIKeyRSKXANMXFWFQDB-DSMOOHCBSA-N
MW455.44 g/mol
LogP2.61
Rot. Bonds5

About (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

(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 (PubChem CID 157041238) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157041238
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C23H22FN3O6/c1-30-20-18(27-11-16(25-26-27)14-8-5-9-15(24)10-14)19-17(32-21(20)22(28)29)12-31-23(33-19)13-6-3-2-4-7-13/h2-11,17-21,23H,12H2,1H3,(H,28,29)/t17-,18+,19+,20-,21-,23?/m1/s1
InChIKeyRSKXANMXFWFQDB-DSMOOHCBSA-N
XLogP2.61
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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,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
(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)-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
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,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 (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
(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
N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-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 177097909
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
(2S,4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-[1-(dimethylamino)ethylidene]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 138517029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is RSKXANMXFWFQDB-DSMOOHCBSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-30-20-18(27-11-16(25-26-27)14-8-5-9-15(24)10-14)19-17(32-21(20)22(28)29)12-31-23(33-19)13-6-3-2-4-7-13/h2-11,17-21,23H,12H2,1H3,(H,28,29)/t17-,18+,19+,20-,21-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).