3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone

• ChemBase ID: 165310
• Molecular Formular: C36H36O12
• Molecular Mass: 660.66384
• Monoisotopic Mass: 660.22067659
• SMILES: C1(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCOC(=O)c3ccc1cc3)cc2
• Canonical SMILES: O=C1OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCOC(=O)c3ccc1cc3)cc2
• InChI: InChI=1S/C36H36O12/c37-31-25-7-9-27(10-8-25)33(39)45-21-3-4-23-47-35(41)29-15-17-30(18-16-29)36(42)48-24-6-5-22-46-34(40)28-13-11-26(12-14-28)32(38)44-20-2-1-19-43-31/h7-18H,1-6,19-24H2
• InChIKey: HRNLXZWSSMMFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.2^1^0,^1^3.2^2^2,^2^5]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone
• IUPAC Traditional name: 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.2^1^0,^1^3.2^2^2,^2^5]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone
• Synonyms: 3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-10,12,22,24,34,36,37,39,41-nonaene-2,9,14,21,26,33-hexone; PBT Cyclic Trimer; 3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,11,13(12),22,23,25(24),34,37-nonaene-2,9,14,21,26,33-hexone; Cyclotris(1,4-butylene Terephthalate)

Database IDs

• CAS Number: 63440-94-8
• PubChem SID: 162259443
• PubChem CID: 22186544

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.1579914
• LogD (pH = 7.4): 7.1579914
• Log P: 7.1579914
• Molar Refractivity: 172.9488 cm^3
• Polarizability: 66.4622 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C988975

Cyclotris(1,4-butylene terephthalate) is a cyclic trimer of poly(butylene terephthalate), a thermoplastic engineering polymer.

REFERENCES

• East, G.C. et al.: Polymer, 23, 323 (1982)