![1-Allyl-6(S)-hydroxy-6-[(2'S,5'R)-5'-(1''-hydroxy-1''-methylethyl)-2'-methyl-tetrahydro-furan-2'-yl]-3-methyl-hex-2-enyl - p-nitrobenzoate](/api/spectrum/7D8PXeDDHIu/structure.png?h=300&w=458 "1-Allyl-6(S)-hydroxy-6-[(2'S,5'R)-5'-(1''-hydroxy-1''-methylethyl)-2'-methyl-tetrahydro-furan-2'-yl]-3-methyl-hex-2-enyl - p-nitrobenzoate")
| SpectraBase Compound ID | 8Pi5HOrQ4WK |
|---|---|
| InChI | InChI=1S/C25H35NO7/c1-6-7-20(32-23(28)18-9-11-19(12-10-18)26(30)31)16-17(2)8-13-21(27)25(5)15-14-22(33-25)24(3,4)29/h6,9-12,16,20-22,27,29H,1,7-8,13-15H2,2-5H3/b17-16+/t20?,21-,22+,25-/m0/s1 |
| InChIKey | DMNPIYADTSAAAG-XSCYFASNSA-N |
| Mol Weight | 461.6 g/mol |
| Molecular Formula | C25H35NO7 |
| Exact Mass | 461.241352 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7D8PXeDDHIu |
|---|---|
| Name | 1-Allyl-6(S)-hydroxy-6-[(2'S,5'R)-5'-(1''-hydroxy-1''-methylethyl)-2'-methyl-tetrahydro-furan-2'-yl]-3-methyl-hex-2-enyl - p-nitrobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 461.241352464 u |
| Formula | C25H35NO7 |
| InChI | InChI=1S/C25H35NO7/c1-6-7-20(32-23(28)18-9-11-19(12-10-18)26(30)31)16-17(2)8-13-21(27)25(5)15-14-22(33-25)24(3,4)29/h6,9-12,16,20-22,27,29H,1,7-8,13-15H2,2-5H3/b17-16+/t20?,21-,22+,25-/m0/s1 |
| InChIKey | DMNPIYADTSAAAG-XSCYFASNSA-N |
| Molecular Weight | 461.555 g/mol |
| SMILES | C=1(N(=O)=O)C=CC(C(OC(\C=C\(CC[C@@]([C@]2(O[C@](C(O)(C)C)([H])CC2)C)(O)[H])C)CC=C)=O)=CC1 |