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Summary Geometry Related PDB entries

R7M

Summary

Name:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C12 H9 F5 O4
Formal charge:	0
Formula weight:	312.189 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.7	(2~{R})-7-methoxy-2-oxidanyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-3~{H}-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1
InChIKey	InChI	1.03	NQJASZMLBMBHRG-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)(F)C(F)(F)F
SMILES	CACTVS	3.385	COc1ccc2C(=O)C[C](O)(Oc2c1)C(F)(F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)O[C@](CC2=O)(C(C(F)(F)F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)OC(CC2=O)(C(C(F)(F)F)(F)F)O

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