1U5
Summary
| Name: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid |
| Formula: | C10 H14 O4 |
| Formal charge: | 0 |
| Formula weight: | 198.216 Da |
| Component type: | L-peptide NH3 amino terminus |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},4~{S})-4,7,7-trimethyl-3-oxidanylidene-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C12OC(=O)C(CC1)(C2(C)C)C |
| InChI | InChI | 1.06 | InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1 |
| InChIKey | InChI | 1.06 | KPWKPGFLZGMMFX-ZJUUUORDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2(CCC1(OC2=O)C(=O)O)C)C |
