| SpectraBase Compound ID | AWmJQ0JDTSg |
|---|---|
| InChI | InChI=1S/C39H51ClO4S/c1-23(2)30-18-12-25(5)20-33(30)43-38(41)36-32(27-14-16-29(40)17-15-27)22-35(28-10-8-7-9-11-28)45-37(36)39(42)44-34-21-26(6)13-19-31(34)24(3)4/h7-11,14-17,22-26,30-34,36-37H,12-13,18-21H2,1-6H3/t25?,26?,30?,31?,32-,33?,34?,36+,37+/m1/s1 |
| InChIKey | BQYUTVPQWRFOBP-DVUXLCOJSA-N |
| Mol Weight | 651.3 g/mol |
| Molecular Formula | C39H51ClO4S |
| Exact Mass | 650.319659 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 60S7QPT2Nxd |
|---|---|
| Name | di-(-)-menthyl (2S,3R,4R)-6-phenyl-4-(p-chlorophenyl)-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 | 650.319658992 u |
| Formula | C39H51ClO4S |
| InChI | InChI=1S/C39H51ClO4S/c1-23(2)30-18-12-25(5)20-33(30)43-38(41)36-32(27-14-16-29(40)17-15-27)22-35(28-10-8-7-9-11-28)45-37(36)39(42)44-34-21-26(6)13-19-31(34)24(3)4/h7-11,14-17,22-26,30-34,36-37H,12-13,18-21H2,1-6H3/t25?,26?,30?,31?,32-,33?,34?,36+,37+/m1/s1 |
| InChIKey | BQYUTVPQWRFOBP-DVUXLCOJSA-N |
| Molecular Weight | 651.346 g/mol |
| SMILES | [C@@]1([C@](SC(=C[C@@]1(C1=CC=C(C=C1)Cl)[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] |