| SpectraBase Compound ID | 1XwpIhutPtb |
|---|---|
| InChI | InChI=1S/C16H16INO7/c1-16(2)24-13-10(17)7-11(12(19)14(13)25-16)23-15(20)8-3-5-9(6-4-8)18(21)22/h3-7,11-14,19H,1-2H3/t11-,12+,13+,14-/m0/s1 |
| InChIKey | WMHBJQNGDDAYRC-DGAVXFQQSA-N |
| Mol Weight | 461.21 g/mol |
| Molecular Formula | C16H16INO7 |
| Exact Mass | 460.997147 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Fu4Kmheelsa |
|---|---|
| Name | 4-Hydroxy-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl - 4-Nitrobenzoate |
| Alternate Name(s) | 4-Nitro-benzoic acid (3aS,4R,5S,7aS)-4-hydroxy-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-ylester (3aS,4R,5S,7aS)-4-hydroxy-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxol-5-yl 4-nitrobenzoate [(3aS,4R,5S,7aS)-4-hydroxy-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate [(3aS,4R,5S,7aS)-7-iodanyl-2,2-dimethyl-4-oxidanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C16H16INO7 |
| InChI | InChI=1S/C16H16INO7/c1-16(2)24-13-10(17)7-11(12(19)14(13)25-16)23-15(20)8-3-5-9(6-4-8)18(21)22/h3-7,11-14,19H,1-2H3/t11-,12+,13+,14-/m0/s1 |
| InChIKey | WMHBJQNGDDAYRC-DGAVXFQQSA-N |
| Molecular Weight | 461.208 g/mol |
| SMILES | O[C@@]1([C@@](OC(c2ccc(N(=O)=O)cc2)=O)(C=C([C@@]2([C@]1(OC(C)(C)O2)[H])[H])I)[H])[H] |
| SPLASH | splash10-0pvl-3900000000-8fc9ec15fd55efe07a1e |
| Source of Spectrum | F5-3-1961-34 |
| Wiley ID | 1732319 |