| SpectraBase Spectrum ID |
528kq6Cv8OO |
| Name |
5H-Benzo[A]cycloheptene-8-carboxylic acid, 3,4,6-trihydroxy-2-methoxy-5-oxo-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
292.058302719 u |
| Formula |
C14H12O7 |
| InChI |
InChI=1S/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16) |
| InChIKey |
SJWDPQWJAGOLBQ-UHFFFAOYSA-N |
| Molecular Weight |
292.243 g/mol |
| SMILES |
C12=C(C(=C(C=C2C=C(C(=O)OC)C=C(C1=O)O)OC)O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.914463 |
![5H-benzo[a]cycloheptene-8-carboxylic acid, 3,4,6-trihydroxy-2-methoxy-5-oxo-, methyl ester](/api/spectrum/528kq6Cv8OO/structure.png?h=300&w=458 "5H-benzo[a]cycloheptene-8-carboxylic acid, 3,4,6-trihydroxy-2-methoxy-5-oxo-, methyl ester")
