1. Primary Information
| English name: | (1R,2S,5S)-methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (2S,3S)-2,3-bis(4-methylbenzoyloxy)succinate |
| CAS No.: | 943516-64-1 |
| Molecular formula: | C29H33NO10 |
| Molecular weight: | 555.6 g/mol |
| SMILES: | CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CC1(C2C1C(NC2)C(=O)OC)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 1344 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 2160 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 4320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
4.2 InChI
InChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10H,4H2,1-3H3/t15-,16-;5-,6-,7-/m00/s1
4.3 InChIKey
ZCWNEOMYLIMELB-HUYFKMRMSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CC1(C2C1C(NC2)C(=O)OC)C
4.5 Isomeric SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CC1([C@@H]2[C@H]1[C@H](NC2)C(=O)OC)C
