SpectraBase Spectrum ID |
AtB0WhV2jsO |
Name |
5H-Oxireno[G][2]benzopyran-5-one, octahydro-7-hydroxy-2A-[(phenylmethoxy)methyl]-, (1A.alpha.,2A.beta.,6A.beta.,7.alpha.,7A.alpha.)-(.+-.)- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
304.131073739 u |
Formula |
C17H20O5 |
InChI |
InChI=1S/C17H20O5/c18-13-7-17(9-20-8-11-4-2-1-3-5-11)10-21-14(19)6-12(17)15-16(13)22-15/h1-5,12-13,15-16,18H,6-10H2/t12-,13+,15-,16+,17+/m0/s1 |
InChIKey |
GOQWRPATEAPSJL-GMBUGEKQSA-N |
Molecular Weight |
304.342 g/mol |
SMILES |
[C@@]12([C@@]([C@](O)(C[C@@]3([C@]2(CC(OC3)=O)[H])COCC=2C=CC=CC2)[H])(O1)[H])[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940605 |