ISDA: 9QMX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7L

IUPAC Name: Tefuryltrione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC(=O)C1C(=O)c1cccc(COC[C@@H]2CCCO2)c1

InChI: InChI=1S/C19H22O5/c20-16-7-2-8-17(21)18(16)19(22)14-5-1-4-13(10-14)11-23-12-15-6-3-9-24-15/h1,4-5,10,15,18H,2-3,6-9,11-12H2/t15-/m0/s1

InChI Key: DTHWEBIZLNQDFV-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C20 H23 Cl O7 S

Molecular weight: 442.910

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-chloranyl-4-methylsulfonyl-3-[[(2~{S})-oxolan-2-yl]methoxymethyl]phenyl]carbonylcyclohexane-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,18H,2-6,9-11H2,1H3/t12-/m0/s1
InChIKey	InChI	1.06	UFAPVJDEYHLLBG-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(c(Cl)c1COC[C@@H]2CCCO2)C(=O)C3C(=O)CCCC3=O
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(c(Cl)c1COC[CH]2CCCO2)C(=O)C3C(=O)CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1COC[C@@H]2CCCO2)Cl)C(=O)C3C(=O)CCCC3=O
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1COCC2CCCO2)Cl)C(=O)C3C(=O)CCCC3=O

Chemical Database Mapping

Database	Reference ID
PubChem	76966386
ChEBI	140321