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 | |
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Formal Charge | 0 |
Atom Count | 56 |
Chiral Atom Count | 3 |
Bond Count | 58 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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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 |
Formula | C19 H27 Cl O8 S |
Molecular Weight | 450.931 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C(CCCC3O)O)O |
Canonical SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3OCCO3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@@H](CCC[C@H]3O)O)O |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | HSPYNMFOCRTYFY-SNUQEOBHSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 163321770 |