ISDA: 5OWB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AYW

IUPAC Name: 4-methyl-6-oxidanyl-1-benzofuran-3-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1COc2ccccc21

InChI: InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2

InChI Key: MGKPCLNUSDGXGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 O3

Molecular weight: 164.158

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-methyl-6-oxidanyl-1-benzofuran-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H8O3/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3,10H,4H2,1H3
InChIKey	InChI	1.03	JANZWCJQQFVOPT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(O)cc2OCC(=O)c12
SMILES	CACTVS	3.385	Cc1cc(O)cc2OCC(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(cc2c1C(=O)CO2)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc2c1C(=O)CO2)O

Chemical Database Mapping

Database	Reference ID
PubChem	8073277
SureChEMBL	1429303