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: | NON-POLYMER |
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 | 1.7.6 | (1S,4R)-1,7,7-trimethyl-2-oxidanylidene-3-oxabicyclo[2.2.1]heptane-4-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 | 1.03 | 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 | 1.03 | KPWKPGFLZGMMFX-ZJUUUORDSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O |
SMILES | CACTVS | 3.370 | CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C2(CCC1(OC2=O)C(=O)O)C)C |