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2(R),3(R),3a(R),4(R),4a(S),8a(R),9a(S)-Benzoic acid, 6,6-dimethjyl-3-(4'-iodomethyl)-2-prop-2'-ynyl-1,2,3,3a,4,4a,8,8a,9a-nonahydro-1,5,7,9-tetraoxabenzo[b]inden-4-yl ester

View entire compound with spectra: 1 MS (GC)

2(R),3(R),3a(R),4(R),4a(S),8a(R),9a(S)-Benzoic acid, 6,6-dimethjyl-3-(4'-iodomethyl)-2-prop-2'-ynyl-1,2,3,3a,4,4a,8,8a,9a-nonahydro-1,5,7,9-tetraoxabenzo[b]inden-4-yl ester
SpectraBase Compound ID HtxaIrj9i2z
InChI InChI=1S/C22H25IO6/c1-4-8-15-14(11-23)17-19(28-20(24)13-9-6-5-7-10-13)18-16(27-21(17)26-15)12-25-22(2,3)29-18/h1,5-7,9-10,14-19,21H,8,11-12H2,2-3H3/t14-,15-,16-,17-,18-,19-,21+/m1/s1
InChIKey MQPYBIRKUIOUHY-KVEAKOOHSA-N
Mol Weight 512.34 g/mol
Molecular Formula C22H25IO6
Exact Mass 512.069584 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7OSQ2nyVxmu
Name 2(R),3(R),3a(R),4(R),4a(S),8a(R),9a(S)-Benzoic acid, 6,6-dimethjyl-3-(4'-iodomethyl)-2-prop-2'-ynyl-1,2,3,3a,4,4a,8,8a,9a-nonahydro-1,5,7,9-tetraoxabenzo[b]inden-4-yl ester
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H25IO6
InChI InChI=1S/C22H25IO6/c1-4-8-15-14(11-23)17-19(28-20(24)13-9-6-5-7-10-13)18-16(27-21(17)26-15)12-25-22(2,3)29-18/h1,5-7,9-10,14-19,21H,8,11-12H2,2-3H3/t14-,15-,16-,17-,18-,19-,21+/m1/s1
InChIKey MQPYBIRKUIOUHY-KVEAKOOHSA-N
Molecular Weight 512.340 g/mol
SMILES [C@]12([C@](O[C@]3([C@]([C@@]2(OC(=O)c2ccccc2)[H])(OC(OC3)(C)C)[H])[H])(O[C@@]([C@]1(CI)[H])(CC#C)[H])[H])[H]
SPLASH splash10-001i-9000000000-05de23bb1e7a9171f545
Source of Spectrum F-53-8417-(R)G2b
Synonyms 2(R),3(R),3a(R),4(R),4a(S),8a(R),9a(S)-Benzoic acid, 6,6-dimethyl-3-(4'-iodomethyl)-2-prop-2'-ynyl-1,2,3,3a,4,4a,8,8a,9a-nonahydro-1,5,7,9-tetraoxabenzo[b]f-inden-4-yl ester Benzoic acid (4aR,5aS,7R,8S,8aR,9R,9aS)-8-iodomethyl-2,2-dimethyl-7-prop-2-ynyl-octahydro-furo[3',2':5,6]pyrano[3,2-d][1,3]dioxin-9-yl ester benzoic acid [(4aR,5aS,7R,8S,8aR,9R,9aS)-8-(iodomethyl)-2,2-dimethyl-7-prop-2-ynyl-4,4a,5a,7,8,8a,9,9a-octahydrofuro[3,4]pyrano[3,5-d][1,3]dioxin-9-yl] ester [(4aR,5aS,7R,8S,8aR,9R,9aS)-8-(iodomethyl)-2,2-dimethyl-7-prop-2-ynyl-4,4a,5a,7,8,8a,9,9a-octahydrofuro[3,4]pyrano[3,5-d][1,3]dioxin-9-yl] benzoate [(4aR,5aS,7R,8S,8aR,9R,9aS)-8-(iodanylmethyl)-2,2-dimethyl-7-prop-2-ynyl-4,4a,5a,7,8,8a,9,9a-octahydrofuro[3,4]pyrano[3,5-d][1,3]dioxin-9-yl] benzoate
Wiley ID 802611