| SpectraBase Spectrum ID |
IElaSxWGtGb |
| Name |
(1S,3R,4R)-5-Chloranyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
242.070972040 u |
| Formula |
C12H15ClO3 |
| InChI |
InChI=1S/C12H15ClO3/c1-6-10-9(15-3)5-4-8(13)11(10)12(14)7(2)16-6/h4-7,12,14H,1-3H3/t6-,7+,12-/m0/s1 |
| InChIKey |
KZEYXYVYTCSQRC-KJNMHVQDSA-N |
| Molecular Weight |
242.702 g/mol |
| SMILES |
C12=C([C@](C)(O[C@@]([C@@]2(O)[H])(C)[H])[H])C(OC)=CC=C1Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.855296 |
