37X
Summary
| Name: | Octyl Glucose Neopentyl Glycol |
| Formula: | C27 H52 O12 |
| Formal charge: | 0 |
| Formula weight: | 568.695 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2S,3S,4R,5R,6S)-2-[2-hexyl-2-[[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CC(CCCCCC)(CCCCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | TYXCLOLHZMMLEK-RNDJEAJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O |
| SMILES | CACTVS | 3.385 | CCCCCCC(CCCCCC)(CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCC(CCCCCC)(COC1C(C(C(C(O1)CO)O)O)O)COC2C(C(C(C(O2)CO)O)O)O |
