SBQ

methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate

Created: 2020-11-13
Last modified:  2020-12-23

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count5
Bond Count52
Aromatic Bond Count12
2D diagram of SBQ
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Chemical Component Summary

Namemethyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate
Systematic Name (OpenEye OEToolkits)methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate
FormulaC20 H21 Cl O8
Molecular Weight424.829
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(Cl)c2
SMILESOpenEye OEToolkits2.0.7COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIInChI1.03 InChI=1S/C20H21ClO8/c1-27-19(26)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
InChIKeyInChI1.03 PDLRSZVVAYSCAH-JGLNRKDHSA-N

Related Resource References

Resource NameReference
PubChem 57413727
ChEMBL CHEMBL2058195