ISDA: 3VP6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HLD

IUPAC Name: 4-oxo-4H-pyran-2,6-dicarboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccocc1

InChI: InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H

InChI Key: CVQUWLDCFXOXEN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H4 O6

Molecular weight: 184.103

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-oxo-4H-pyran-2,6-dicarboxylic acid
OpenEye OEToolkits	1.7.6	4-oxidanylidenepyran-2,6-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C(OC(C(=O)O)=C1)C(=O)O
InChI	InChI	1.03	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
InChIKey	InChI	1.03	PBAYDYUZOSNJGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)C1=CC(=O)C=C(O1)C(O)=O
SMILES	CACTVS	3.370	OC(=O)C1=CC(=O)C=C(O1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O

Chemical Database Mapping