9B4

(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol

Created: 2017-04-14
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count5
Bond Count70
Aromatic Bond Count0
2D diagram of 9B4
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Chemical Component Summary

Name(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
SynonymsPentaerythritol propoxylate (5/4 PO/OH)
Systematic Name (OpenEye OEToolkits)2-[[(2~{R})-2-oxidanylpropoxy]methyl]-3-[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]-2-[[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]methyl]propan-1-ol
FormulaC20 H42 O9
Molecular Weight426.542
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C
SMILESCACTVS3.385C[CH](O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH](C)OC[CH](C)O
SMILESOpenEye OEToolkits2.0.6CC(COCC(CO)(COCC(C)OCC(C)O)COCC(C)OCC(C)O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)COC[C@](CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O)O
InChIInChI1.03 InChI=1S/C20H42O9/c1-15(22)6-25-12-20(11-21,13-26-9-18(4)28-7-16(2)23)14-27-10-19(5)29-8-17(3)24/h15-19,21-24H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyInChI1.03 XAZUABIGWFVOAV-FVVUREQNSA-N

Related Resource References

Resource NameReference
PubChem 131704456