6LM

(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid

Created: 2016-05-02
Last modified:  2016-08-17

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count4
Bond Count43
Aromatic Bond Count0
2D diagram of 6LM
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Chemical Component Summary

Name(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
Systematic Name (OpenEye OEToolkits)(~{E},3~{S})-5-[(1~{R},5~{R},8~{S})-1,5-dimethyl-8-oxidanyl-3-oxidanylidene-6-oxabicyclo[3.2.1]octan-8-yl]-3-methyl-pent-4-enoic acid
FormulaC15 H22 O5
Molecular Weight282.332
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
SMILESCACTVS3.385C[CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC(=O)C2
SMILESOpenEye OEToolkits2.0.4CC(CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O
Canonical SMILESCACTVS3.385 C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
Canonical SMILESOpenEye OEToolkits2.0.4 C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
InChIInChI1.03 InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
InChIKeyInChI1.03 GUHARHDZDIMRCB-UXXKCKHWSA-N

Related Resource References

Resource NameReference
PubChem 137348483