ISDA: 8AJ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MKO

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

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2=[O]->[V]3(<-[O]=c4ccocc4[O-]->3)<-[O-]c2co1

InChI: InChI=1S/2C5H4O3.V/c2*6-4-1-2-8-3-5(4)7;/h2*1-3,7H;/p-2

InChI Key: OPGBIEBLMVWALH-UHFFFAOYSA-L

Physiochemical Descriptor:

Formula: C12 H12 O8 V

Molecular weight: 335.160

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	aquabis[2-methyl-4-(oxo-kappaO)-4H-pyran-3-olato-kappaO~3~](oxido)vanadium(2+)
OpenEye OEToolkits	3.1.0.0	8-$l^{3}-oxidanyl-2,2'-dimethyl-8,8'-spirobi[3,9-dioxa-7-oxonia-8$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]3([OH2])(=O)(OC=12)OC1=C(C)OC=CC1=[O+]3
InChI	InChI	1.06	InChI=1S/2C6H6O3.H2O.O.V/c21-4-6(8)5(7)2-3-9-4;;;/h22-3,8H,1H3;1H2;;/q;;;;+4/p-2
InChIKey	InChI	1.06	PNQFKIZCUVFEEJ-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.CC1=C2O[V]3(=O)(OC4=C(C)OC=CC4=[O+]3)[O+]=C2C=CO1
SMILES	CACTVS	3.385	O.CC1=C2O[V]3(=O)(OC4=C(C)OC=CC4=[O+]3)[O+]=C2C=CO1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=C2C(=[O+][V]3(=O)(O2)(OC4=C(OC=CC4=[O+]3)C)[OH2])C=CO1
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=C2C(=[O+][V]3(=O)(O2)(OC4=C(OC=CC4=[O+]3)C)[OH2])C=CO1