Basic information
- CAS
4399-52-4- Standard SMILES
Cc1ccc(C(C)C)c2c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)O2- InChIKey
ZIKHLMVJGCYVAC-UHFFFAOYSA-N- Molecular formula
- C33H36O6
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.25118887
Overview
structure in first source
Names & identifiers
- Preferred name
- Tri-O-thymotide
- IUPAC
- 5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione
- English name
- TRI-O-THYMOTIDE
- Molecular formula
- C33H36O6
- Molecular weight
- 528.64
Names & synonyms
Tri-O-thymotide4399-52-4DTXSID20365188RefChem:190793DTXCID603162305,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trioneSCHEMBL3254152ZIKHLMVJGCYVAC-UHFFFAOYSA-NAKOS0304913271,7,13-trimethyl-4,10,16-tri(propan-2-yl)-6H,12H,18H-tribenzo[b,f,j][1,5,9]trioxacyclododecine-6,12,18-trione4,10,16-triisopropyl-1,7,13-trimethyl-6H-tribenzo[b,f,j][1,5,9]trioxacyclododecine-6,12,18-trioneTri-ortho-thymotide
Show more names
Cyclic trilactone of o-thymotic acid6H,12H,18H-Tribenzo[b,f,j][1,5,9]trioxacyclododecin-6,12,18-trione, 1,7,13-trimethyl-4,10,16-tris(1-methylethyl)-
Database identifiers
- CAS
4399-52-4- PubChem CID
- 1800513
- DTXSID
DTXSID20365188- Nikkaji
- J410.585K
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 781
Physicochemical properties
- Melting point
- 219 · 219-221 °C(lit.)
- Boiling point
- 658.9 · 658.9±55.0 °C(Predicted)
- Density
- 1.139 · 1.139±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
1 records
Compound notes
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