| SpectraBase Compound ID | EqDsc6DY1Dn |
|---|---|
| InChI | InChI=1S/C40H54O4S/c1-24(2)31-19-15-27(6)21-34(31)43-39(41)37-33(29-17-13-26(5)14-18-29)23-36(30-11-9-8-10-12-30)45-38(37)40(42)44-35-22-28(7)16-20-32(35)25(3)4/h8-14,17-18,23-25,27-28,31-35,37-38H,15-16,19-22H2,1-7H3/t27?,28?,31?,32?,33-,34?,35?,37+,38+/m1/s1 |
| InChIKey | SMFQUYKXDKXGKM-CNODLWNTSA-N |
| Mol Weight | 630.9 g/mol |
| Molecular Formula | C40H54O4S |
| Exact Mass | 630.374281 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3GqHlagE6Rn |
|---|---|
| Name | di-(-)-menthyl (2S,3R,4R)-6-phenyl-4-(p-tolyl)-3,4-dihydro-2H-thiopyran-2,3-dicarboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 630.374281389 u |
| Formula | C40H54O4S |
| InChI | InChI=1S/C40H54O4S/c1-24(2)31-19-15-27(6)21-34(31)43-39(41)37-33(29-17-13-26(5)14-18-29)23-36(30-11-9-8-10-12-30)45-38(37)40(42)44-35-22-28(7)16-20-32(35)25(3)4/h8-14,17-18,23-25,27-28,31-35,37-38H,15-16,19-22H2,1-7H3/t27?,28?,31?,32?,33-,34?,35?,37+,38+/m1/s1 |
| InChIKey | SMFQUYKXDKXGKM-CNODLWNTSA-N |
| Molecular Weight | 630.928 g/mol |
| SMILES | [C@@]1([C@](SC(=C[C@@]1(C1=CC=C(C=C1)C)[H])C=1C=CC=CC1)(C(OC1C(CCC(C1)C)C(C)C)=O)[H])(C(OC1C(CCC(C1)C)C(C)C)=O)[H] |