| SpectraBase Spectrum ID |
FwdulZrY5br |
| Name |
(1R,2S,3R)-(+)-1,2,3-triacetoxy-2,3-dihydro-4-phenylphenalene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.141638422 u |
| Formula |
C25H22O6 |
| InChI |
InChI=1S/C25H22O6/c1-14(26)29-23-20-11-7-10-18-12-13-19(17-8-5-4-6-9-17)22(21(18)20)24(30-15(2)27)25(23)31-16(3)28/h4-13,23-25H,1-3H3/t23-,24-,25+/m1/s1 |
| InChIKey |
WTUQNJZRRSVCBW-SDHSZQHLSA-N |
| Molecular Weight |
418.445 g/mol |
| SMILES |
[C@]1([C@@]([C@@](C=2C(=CC=C3C=CC=C1C23)C=1C=CC=CC1)(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955566 |
