ISDA: 9IG5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I31

IUPAC Name: 2-[(2~{S})-3-oxidanyl-4-[(4~{S})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{H}-furan-2-yl]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCO1

InChI: InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

InChI Key: VIHAEDVKXSOUAT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 O7

Molecular weight: 272.251

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(2~{S})-3-oxidanyl-4-[(4~{S})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{H}-furan-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H16O7/c1-2-6(13)3-4-7(14)10-11(17)8(5-9(15)16)19-12(10)18/h6,8,13,17H,2-5H2,1H3,(H,15,16)/t6-,8?/m1/s1
InChIKey	InChI	1.06	QYBGYGPJRPVKOX-XPJFZRNWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](O)CCC(=O)C1=C(O)[C@@H](CC(O)=O)OC1=O
SMILES	CACTVS	3.385	CC[CH](O)CCC(=O)C1=C(O)[CH](CC(O)=O)OC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H](CCC(=O)C1=C([C@@H](OC1=O)CC(=O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CCC(=O)C1=C(C(OC1=O)CC(=O)O)O)O