ISDA: 9UFX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPA

IUPAC Name: 2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21

InChI: InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H

InChI Key: FWQHNLCNFPYBCA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H8 I4 O5

Molecular weight: 835.892

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChIKey	InChI	1.06	OALHHIHQOFIMEF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3[C@]24OC(=O)c5ccccc45)c1I
SMILES	CACTVS	3.385	Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3[C]24OC(=O)c5ccccc45)c1I
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5I)O)I)I)O)I
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5I)O)I)I)O)I

Chemical Database Mapping