dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate

C20H16N2O7 — CID 7313841

IUPACdimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C20H16N2O7/c1-26-18(24)13-15(11-5-3-7-28-11)20(9-21,10-22)16(12-6-4-8-29-12)14(17(13)23)19(25)27-2/h3-8,13-16H,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyGVDKFQZOXXKQFU-KLHDSHLOSA-N
MW396.36 g/mol
LogP1.93
Rot. Bonds4

About dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate

dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7313841) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate
PubChem CID7313841
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Namedimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C20H16N2O7/c1-26-18(24)13-15(11-5-3-7-28-11)20(9-21,10-22)16(12-6-4-8-29-12)14(17(13)23)19(25)27-2/h3-8,13-16H,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyGVDKFQZOXXKQFU-KLHDSHLOSA-N
XLogP1.93
TPSA143.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
CID 141139260
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
cis-dimethyl (1S,2R)-1,2-dicyano-3-(furan-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 122214502
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 2020528
methyl 4-(furan-2-yl)piperidine-2-carboxylate
CID 117258292
1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
methyl (1R,3S,3aR,6aS)-1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400057
4-(furan-2-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856685

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate (CID 7313841) is dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1.
What is the InChIKey of dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is GVDKFQZOXXKQFU-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-26-18(24)13-15(11-5-3-7-28-11)20(9-21,10-22)16(12-6-4-8-29-12)14(17(13)23)19(25)27-2/h3-8,13-16H,1-2H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate?
dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 396.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7313841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).