ISDA: 6VQR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R7M

IUPAC Name: (2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCOc2ccccc21

InChI: InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2

InChI Key: MSTDXOZUKAQDRL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H9 F5 O4

Molecular weight: 312.189

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
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

Chemical Database Mapping

Database	Reference ID
PubChem	799275