XZJ

{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate

Created: 2021-01-22
Last modified:  2022-05-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count65
Aromatic Bond Count0
2D diagram of XZJ
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Chemical Component Summary

Name{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
SynonymsAJH-836
Systematic Name (OpenEye OEToolkits)[(2~{R},4~{E})-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxidanylidene-oxolan-2-yl]methyl 2,2-dimethylpropanoate
FormulaC22 H38 O5
Molecular Weight382.534
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O
SMILESCACTVS3.385CC(C)CC(CC=C1C[C](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
Canonical SMILESCACTVS3.385 CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
InChIInChI1.03 InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1
InChIKeyInChI1.03 XKEOGEXDEKIDNA-XROMRFNBSA-N

Related Resource References

Resource NameReference
PubChem 11303614