2,5-Bis(benzyloxypropyl)-1,4-xylylene-1,4-phenylene diacetate dimeric cyclophane

SpectraBase Compound ID	6MrZ2CSFsgI
InChI	InChI=1S/C76H80O16/c77-73-41-57-25-27-59(28-26-57)43-75(79)91-55-67-47-72(88-40-16-36-84-52-64-23-11-4-12-24-64)68(48-71(67)87-39-15-35-83-51-63-21-9-3-10-22-63)56-92-76(80)44-60-31-29-58(30-32-60)42-74(78)90-54-66-45-69(85-37-13-33-81-49-61-17-5-1-6-18-61)65(53-89-73)46-70(66)86-38-14-34-82-50-62-19-7-2-8-20-62/h1-12,17-32,45-48H,13-16,33-44,49-56H2
InChIKey	QHOHGWVVGCMSJT-UHFFFAOYSA-N Google Search
Mol Weight	1249.5 g/mol
Molecular Formula	C76H80O16
Exact Mass	1248.544636 g/mol

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SpectraBase Spectrum ID	G5Y01eBREdD
Name	2,5-bis(Benzyloxypropyl)-1,4-xylylene-1,4-phenylene diacetate dimeric cyclophane
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	1248.544636480 u
Formula	C76H80O16
InChI	InChI=1S/C76H80O16/c77-73-41-57-25-27-59(28-26-57)43-75(79)91-55-67-47-72(88-40-16-36-84-52-64-23-11-4-12-24-64)68(48-71(67)87-39-15-35-83-51-63-21-9-3-10-22-63)56-92-76(80)44-60-31-29-58(30-32-60)42-74(78)90-54-66-45-69(85-37-13-33-81-49-61-17-5-1-6-18-61)65(53-89-73)46-70(66)86-38-14-34-82-50-62-19-7-2-8-20-62/h1-12,17-32,45-48H,13-16,33-44,49-56H2
InChIKey	QHOHGWVVGCMSJT-UHFFFAOYSA-N
Molecular Weight	1249.460 g/mol
SMILES	C12=C(C=C(C(=C2)OCCCOCC2=CC=CC=C2)COC(=O)CC=2C=CC(CC(OCC=3C(=CC(COC(CC=4C=CC(CC(OC1)=O)=CC4)=O)=C(C3)OCCCOCC1=CC=CC=C1)OCCCOCC1=CC=CC=C1)=O)=CC2)OCCCOCC1=CC=CC=C1