9B4
Summary
| Name: | (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol |
| Synonyms: | Pentaerythritol propoxylate (5/4 PO/OH) |
| Formula: | C20 H42 O9 |
| Formal charge: | 0 |
| Formula weight: | 426.542 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol |
| OpenEye OEToolkits | 2.0.6 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | XAZUABIGWFVOAV-FVVUREQNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 |
| SMILES | CACTVS | 3.385 | C[CH](O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH](C)OC[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(COCC(CO)(COCC(C)OCC(C)O)COCC(C)OCC(C)O)O |
