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Ethylene Terephthalate Cyclic Trimer Derivative

CAT: 0572-TRC-E917719-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E917719-25MGSize:25 mg
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CAS Number
873422-64-1
Hazard Statement
No Data Available
Smiles
O=C1OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c3ccc(cc3)C(=O)OCCOC(=O)c4ccc1cc4
Molecular Formula
C32 H28 O13
Molecular Weight
620.557
InChI
InChI=1S/C32H28O13/c33-27-21-1-5-23(6-2-21)29(35)42-17-19-44-31(37)25-9-11-26(12-10-25)32(38)45-20-18-43-30(36)24-7-3-22(4-8-24)28(34)41-16-14-39-13-15-40-27/h1-12H,13-20H2
Shipping Conditions
Room Temperature

Chemical Information

Ethylene Terephthalate Cyclic Trimer Derivative
CAS Number873422-64-1
PubChem CID101380553
IUPAC Name3,6,13,16,23,26,29-heptaoxatetracyclo[29.2.2.28,11.218,21]nonatriaconta-1(34),8,10,18(37),19,21(36),31(35),32,38-nonaene-2,7,12,17,22,30-hexone
Molecular FormulaC32H28O13
Molecular Weight620.6
XLogP4.1
Topological Polar Surface Area167
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count0
Heavy Atom Count45
Formal Charge0
Complexity938
SMILES
C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)OCCO1
InChI
InChI=1S/C32H28O13/c33-27-21-1-5-23(6-2-21)29(35)42-17-19-44-31(37)25-9-11-26(12-10-25)32(38)45-20-18-43-30(36)24-7-3-22(4-8-24)28(34)41-16-14-39-13-15-40-27/h1-12H,13-20H2
InChIKey
LYJWKXGJGUBTEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethylene Terephthalate Cyclic Trimer Derivative
CAS: 873422-64-1
CID: 101380553
Formula: C32H28O13
MW: 620.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.6
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count0
Exact Mass620.15299094
Monoisotopic Mass620.15299094
Topological Polar Surface Area167 Ų
Heavy Atom Count45
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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