Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C25H30O7S/c1-4-33-25-23(30-16(2)26)22(28-14-17-8-6-5-7-9-17)21-20(31-25)15-29-24(32-21)18-10-12-19(27-3)13-11-18/h5-13,20-25H,4,14-15H2,1-3H3/t20-,21-,22+,23-,24?,25+/m1/s1
SMILES CCS[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1OC(=O)C)OCc1ccccc1)c1ccc(cc1)OC
InChI Key IHJZSEBPJFQTAS-DQZWSBCQSA-N
Molecular Formula C25H30O7S
Exact Mass 474.566 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IHJZSEBPJFQTAS-DQZWSBCQSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/IHJZSEBPJFQTAS-DQZWSBCQSA-N/IR
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    73427310 PubChem
    The data in this table is sourced from UniChem at EBI.