| SpectraBase Spectrum ID |
AEtbVkWhFrz |
| Name |
(3aS,4R,5R,7aS)-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol |
| Appearance |
White crystalline solid |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C9H13IO4 |
| InChI |
InChI=1S/C9H13IO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m1/s1 |
| InChIKey |
CIUBLGKPGPFSRG-XUTVFYLZSA-N |
| Instrument Name |
Autospec Premier Micromass magnetic-sector |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1021/np4002866 |
| Molecular Weight |
312.103 g/mol |
| Optical Rotation |
[a]D = +25 (c = 0.5, CHCl3) |
| Reported Formula |
C9H13IO4 |
| SMILES |
O[C@@]1([C@@](C=C([C@@]2([C@]1(OC(O2)(C)C)[H])[H])I)(O)[H])[H] |
| SPLASH |
splash10-0w29-0940000000-ddfe265dc75543edd633 |
| Source of Spectrum |
G4-76-1517-Compound 5 |
| Thin-Layer Chromatography |
Rf = 0.3 (ethyl acetate/CH2Cl2/hexane, 8:2.5:5.5) |
| Wiley ID |
1865686 |
