1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

C21H22N4O5S — CID 171441732

IUPAC1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
SMILESCOC1[C@@H](n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O
InChIInChI=1S/C21H22N4O5S/c1-12(26)17-19(27-2)16(25-10-14(23-24-25)20-22-8-9-31-20)18-15(29-17)11-28-21(30-18)13-6-4-3-5-7-13/h3-10,15-19,21H,11H2,1-2H3/t15?,16-,17-,18-,19?,21?/m0/s1
InChIKeyZXQMIDDDJAVIKJ-FNHCXHDRSA-N
MW442.50 g/mol
LogP2.43
Rot. Bonds5

About 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (PubChem CID 171441732) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
PubChem CID171441732
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
SMILESCOC1[C@@H](n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O
InChIInChI=1S/C21H22N4O5S/c1-12(26)17-19(27-2)16(25-10-14(23-24-25)20-22-8-9-31-20)18-15(29-17)11-28-21(30-18)13-6-4-3-5-7-13/h3-10,15-19,21H,11H2,1-2H3/t15?,16-,17-,18-,19?,21?/m0/s1
InChIKeyZXQMIDDDJAVIKJ-FNHCXHDRSA-N
XLogP2.43
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59155274
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134395300
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134395305
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 16048146
methyl (6R,8aR)-7-acetyloxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 155573190
methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 155573201
methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 155573219
(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
CID 155573225
1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
CID 164546326
1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
CID 164546373
(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
CID 164848575
(6R,8R,8aR)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
CID 164848599

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The IUPAC name of 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (CID 171441732) is 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.
What is the SMILES notation for 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The canonical SMILES for 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is COC1[C@@H](n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O.
What is the InChIKey of 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The InChIKey is ZXQMIDDDJAVIKJ-FNHCXHDRSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12(26)17-19(27-2)16(25-10-14(23-24-25)20-22-8-9-31-20)18-15(29-17)11-28-21(30-18)13-6-4-3-5-7-13/h3-10,15-19,21H,11H2,1-2H3/t15?,16-,17-,18-,19?,21?/m0/s1.
What are the key properties of 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone has a molecular weight of 442.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is sourced from PubChem (CID 171441732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).