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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 1800513Generated: October 26, 2026

Tri-O-thymotide

TRI-O-THYMOTIDE · Tri-ortho-thymotide · Cyclic trilactone of o-thymotic acid · 4,10,16-triisopropyl-1,7,13-trimethyl-6H-tribenzo[b,f,j][1,5,9]trioxacyclododecine-6,12,18-trione · 6H,12H,18H-Tribenzo[b,f,j][1,5,9]trioxacyclododecin-6,12,18-trione, 1,7,13-trimethyl-4,10,16-tris(1-methylethyl)-

https://huagongshe.com/en/chemical/1800513

Tri-O-thymotide molecular structure

Identifiers & Physical Properties

CAS No.4399-52-4
Molecular formulaC33H36O6
Average molar mass528.6 g/mol
Monoisotopic mass528.25118887 g/mol
SMILESCc1ccc(C(C)C)c2c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)O2
InChIKeyZIKHLMVJGCYVAC-UHFFFAOYSA-N
PubChem CID1800513
DTXSIDDTXSID20365188

Chemical & Physical Properties

XLogP8.7
Topological polar surface area78.9
Hydrogen bond donors0
Hydrogen bond acceptors6
Rotatable bonds3
Heavy atoms39
Formal charge0
Complexity781
Melting point219-221 °C(lit.)
Boiling point658.9±55.0 °C(Predicted)
Density1.139±0.06 g/cm3(Predicted)