D5O

3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

Created:	2019-07-03
Last modified:	2020-04-08

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1 entries where D5O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

2D diagram of D5O

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Chemical Component Summary
Name	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Systematic Name (OpenEye OEToolkits)	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula	C₁₆ H₁₈ O₄
Molecular Weight	274.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O
Canonical SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O
InChI	InChI	1.03	InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
InChIKey	InChI	1.03	ZYQPLLMXINVPHW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146018252

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.