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Summary Geometry Related PDB entries

8IF

Summary

Name:	(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione
Formula:	C20 H32 O5
Formal charge:	0
Formula weight:	352.465 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H32O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h13-14,17H,6-12H2,1-5H3/t13-,14-,17+/m0/s1
InChIKey	InChI	1.06	ULKZMMBTEMBHMN-GRDNDAEWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)[C@H]1C(=O)OC(=C1OC)C
SMILES	CACTVS	3.385	CCCCCCCC(=O)[CH](C)C[CH](C)C(=O)[CH]1C(=O)OC(=C1OC)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)C1C(=C(OC1=O)C)OC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)C(C)CC(C)C(=O)C1C(=C(OC1=O)C)OC

221371

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