D2I

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

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

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1 entries where D2I is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	6

2D diagram of D2I

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Chemical Component Summary
Name	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
Systematic Name (OpenEye OEToolkits)	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
Formula	C₂₀ H₂₆ O₅
Molecular Weight	346.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)C1CC(CCC1=O)(Cc2ccccc2)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)Cc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)[C@@H]1C[C@](CCC1=O)(Cc2ccccc2)C(=O)OC
InChI	InChI	1.06	InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1
InChIKey	InChI	1.06	WAKMFGLCJLDCIS-QRWLVFNGSA-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.