ISDA: 9M8I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L8P

IUPAC Name: bis(2-hydroxyethyl) furan-2,5-dicarboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccoc1

InChI: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

InChI Key: YLQBMQCUIZJEEH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 O7

Molecular weight: 244.198

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	bis(2-hydroxyethyl) furan-2,5-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H12O7/c11-3-5-15-9(13)7-1-2-8(17-7)10(14)16-6-4-12/h1-2,11-12H,3-6H2
InChIKey	InChI	1.06	LGCKSNYTFLNOIN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCOC(=O)c1oc(cc1)C(=O)OCCO
SMILES	CACTVS	3.385	OCCOC(=O)c1oc(cc1)C(=O)OCCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1C(=O)OCCO)C(=O)OCCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1C(=O)OCCO)C(=O)OCCO

Chemical Database Mapping

Database	Reference ID
PubChem	59710701
SureChEMBL	SCHEMBL12907738