(4a,4aa,8aa,9a)-4,9-Bis(4-anisyl)-2,3,4,4a,5,8,8a,9-octahydro-1H-5,8-methanocyclopenta[b]naphthalene

SpectraBase Compound ID	JUFFf0Leh13
InChI	InChI=1S/C28H30O2/c1-29-21-12-8-17(9-13-21)25-23-4-3-5-24(23)26(18-10-14-22(30-2)15-11-18)28-20-7-6-19(16-20)27(25)28/h6-15,19-20,25-28H,3-5,16H2,1-2H3/t19?,20?,25-,26+,27+,28-
InChIKey	PGIFSIOJAFKLGU-YRXCIXIPSA-N Google Search
Mol Weight	398.55 g/mol
Molecular Formula	C28H30O2
Exact Mass	398.22458 g/mol

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SpectraBase Spectrum ID	1zOeSXZftIU
Name	(4A,4aa,8aa,9A)-4,9-bis(4-Anisyl)-2,3,4,4A,5,8,8A,9-octahydro-1H-5,8-methanocyclopenta[B]naphthalene
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	398.224580204 u
Formula	C28H30O2
InChI	InChI=1S/C28H30O2/c1-29-21-12-8-17(9-13-21)25-23-4-3-5-24(23)26(18-10-14-22(30-2)15-11-18)28-20-7-6-19(16-20)27(25)28/h6-15,19-20,25-28H,3-5,16H2,1-2H3/t19?,20?,25-,26+,27+,28-
InChIKey	PGIFSIOJAFKLGU-YRXCIXIPSA-N
Molecular Weight	398.546 g/mol
SMILES	C12=C([C@@](C3=CC=C(C=C3)OC)([C@]3([C@@]([C@]1(C1=CC=C(C=C1)OC)[H])(C1C=CC3C1)[H])[H])[H])CCC2
Spectrum/Structure Validation Score (Vapor Phase IR)	0.933346