D7O

~{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

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

Find Related PDB Entry
1 entries where D7O 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	43
Chiral Atom Count	3
Bond Count	44
Aromatic Bond Count	0

2D diagram of D7O

Toggle Hydrogen Toggle Labels

Chemical Component 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
Systematic Name (OpenEye OEToolkits)	~{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
Molecular Weight	294.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C(=O)OC(C)(C)C
Canonical SMILES	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
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

Related Resource References

Resource Name	Reference
PubChem	171854926

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.