| SpectraBase Spectrum ID |
AtfKfIjaluG |
| Name |
Gaylussacin, methyl ester, pentamethyl ether |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.220282666 u |
| Formula |
C27H34O9 |
| InChI |
InChI=1S/C27H34O9/c1-29-16-21-23(31-3)24(32-4)25(33-5)27(36-21)35-19-14-18(13-12-17-10-8-7-9-11-17)22(26(28)34-6)20(15-19)30-2/h7-15,21,23-25,27H,16H2,1-6H3/b13-12+/t21-,23-,24+,25-,27-/m1/s1 |
| InChIKey |
UBDWJCNDHVMIKO-WBPJHPDZSA-N |
| Molecular Weight |
502.560 g/mol |
| SMILES |
C1=CC=C(C=C1)\C=C\C1=C(C(=CC(=C1)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC)[H])(OC)[H])(OC)[H])(COC)[H])[H])OC)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88846 |
