9P5

(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol

Created:2022-03-11
Last modified:  2022-06-01

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count3
Bond Count58
Aromatic Bond Count6
2D diagram of 9P5

Chemical Component Summary

Name(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol
Systematic Name (OpenEye OEToolkits)(1~{R},3~{R})-2-[(~{S})-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol
FormulaC19 H27 Cl O8 S
Molecular Weight450.931
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C(CCCC3O)O)O
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3OCCO3
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@@H](CCC[C@H]3O)O)O
InChIInChI1.03 InChI=1S/C19H27ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,12-13,15-16,18,21-23H,2-4,7-10H2,1H3/t12-,13-,18-/m1/s1
InChIKeyInChI1.03 HSPYNMFOCRTYFY-SNUQEOBHSA-N

Related Resource References

Resource NameReference
PubChem 163321770