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Summary Geometry Related PDB entries

D7O

Summary

Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
Formula:	C16 H22 O5
Formal charge:	0
Formula weight:	294.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
InChIKey	InChI	1.06	ILHZGEBKECHEND-GDLVEWKHSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C(=O)OC(C)(C)C
SMILES	CACTVS	3.385	COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O)C(=C)C2)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC

250059

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