ISDA: 8AJ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MNW

IUPAC Name: 8,8,8-tris($l^{3}-oxidanyl)-2-methyl-3,9-dioxa-7-oxonia-8$l^{7}-vanadabicyclo[4.3.0]nona-1,4,6-triene 8-oxide

Formal Charge: ?

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: C6 H11 O7 V

Molecular weight: 246.089

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	triaqua[2-methyl-4-(oxo-kappaO)-4H-pyran-3-olato-kappaO~3~](oxido)vanadium(1+)
OpenEye OEToolkits	3.1.0.0	8,8,8-tris($l^{3}-oxidanyl)-2-methyl-3,9-dioxa-7-oxonia-8$l^{7}-vanadabicyclo[4.3.0]nona-1,4,6-triene 8-oxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC=1OC=CC2=[O+][V]([OH2])([OH2])([OH2])(=O)OC=12
InChI	InChI	1.06	InChI=1S/C6H6O3.3H2O.O.V/c1-4-6(8)5(7)2-3-9-4;;;;;/h2-3,8H,1H3;3*1H2;;/q;;;;;+2/p-1
InChIKey	InChI	1.06	CPYZSAIYSJHMGK-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	O.O.O.CC1=C2O[V](=O)[O+]=C2C=CO1
SMILES	CACTVS	3.385	O.O.O.CC1=C2O[V](=O)[O+]=C2C=CO1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=C2C(=[O+][V](=O)(O2)([OH2])([OH2])[OH2])C=CO1
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=C2C(=[O+][V](=O)(O2)([OH2])([OH2])[OH2])C=CO1