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(1.alpha.,4a.beta.,6a.alpha.,7a.beta.,10a.beta.,10b.alpha.,10c.alpha.)-4,4a,5,6,6a,7,7a,9,10,10a,10b,10c-Dodecahydro-2,10c-dimethyl-4,6,9-trioxo-1H-benz[6,7]indeno[2,1-b]furan-1-acetic acid ethyl ester

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(1.alpha.,4a.beta.,6a.alpha.,7a.beta.,10a.beta.,10b.alpha.,10c.alpha.)-4,4a,5,6,6a,7,7a,9,10,10a,10b,10c-Dodecahydro-2,10c-dimethyl-4,6,9-trioxo-1H-benz[6,7]indeno[2,1-b]furan-1-acetic acid ethyl ester
SpectraBase Compound ID 7hTCtY76GRx
InChI InChI=1S/C21H26O6/c1-4-26-18(24)9-13-10(2)5-16(23)14-8-15(22)11-6-17-12(7-19(25)27-17)20(11)21(13,14)3/h5,11-14,17,20H,4,6-9H2,1-3H3/t11-,12?,13?,14-,17-,20-,21-/m1/s1
InChIKey HRGVYXMNIZDIKN-SVQVLGCJSA-N
Mol Weight 374.43 g/mol
Molecular Formula C21H26O6
Exact Mass 374.172939 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DgrnPM00lv2
Name (1.alpha.,4A.beta.,6A.alpha.,7A.beta.,10A.beta.,10B.alpha.,10C.alpha.)-4,4A,5,6,6A,7,7A,9,10,10A,10B,10C-Dodecahydro-2,10C-dimethyl-4,6,9-trioxo-1H-benz[6,7]indeno[2,1-B]furan-1-acetic acid ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.172938551 u
Formula C21H26O6
InChI InChI=1S/C21H26O6/c1-4-26-18(24)9-13-10(2)5-16(23)14-8-15(22)11-6-17-12(7-19(25)27-17)20(11)21(13,14)3/h5,11-14,17,20H,4,6-9H2,1-3H3/t11-,12?,13?,14-,17-,20-,21-/m1/s1
InChIKey HRGVYXMNIZDIKN-SVQVLGCJSA-N
Molecular Weight 374.433 g/mol
SMILES [C@]12([C@@]3([C@@](C[C@@]4(C3CC(=O)O4)[H])([H])C(C[C@@]2(C(=O)C=C(C1CC(=O)OCC)C)[H])=O)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.856073