1U5

(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

Created:2013-06-05
Last modified:  2014-05-21

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count2
Bond Count29
Aromatic Bond Count0
2D diagram of 1U5

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Chemical Component Summary

Name(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1S,4R)-1,7,7-trimethyl-2-oxidanylidene-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid
FormulaC10 H14 O4
Molecular Weight198.216
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
SMILESCACTVS3.370CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1(C2(CCC1(OC2=O)C(=O)O)C)C
Canonical SMILESCACTVS3.370 CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O
InChIInChI1.03 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
InChIKeyInChI1.03 KPWKPGFLZGMMFX-ZJUUUORDSA-N

Related Resource References

Resource NameReference
PubChem 181870