DC6

~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

Created:	2023-07-17
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where DC6 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	0

2D diagram of DC6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Systematic Name (OpenEye OEToolkits)	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula	C₁₄ H₂₂ O₅
Molecular Weight	270.321
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OC(C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C(=O)OC
InChI	InChI	1.06	InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m0/s1
InChIKey	InChI	1.06	KLZBEQAKBDGOQP-LKFCYVNXSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.