dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate

C27H26N2O6 — CID 98151217

IUPACdimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C27H26N2O6/c1-5-35-19-12-10-18(11-13-19)23-21(26(32)34-4)24(30)20(25(31)33-3)22(27(23,14-28)15-29)17-8-6-16(2)7-9-17/h6-13,21-23,30H,5H2,1-4H3/t21-,22+,23-/m1/s1
InChIKeyGOAUCJXLGFBQOU-XPWALMASSA-N
MW474.51 g/mol
LogP4.08
Rot. Bonds6

About dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate

dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate (PubChem CID 98151217) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
PubChem CID98151217
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namedimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C27H26N2O6/c1-5-35-19-12-10-18(11-13-19)23-21(26(32)34-4)24(30)20(25(31)33-3)22(27(23,14-28)15-29)17-8-6-16(2)7-9-17/h6-13,21-23,30H,5H2,1-4H3/t21-,22+,23-/m1/s1
InChIKeyGOAUCJXLGFBQOU-XPWALMASSA-N
XLogP4.08
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-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 (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552
(1S,2S,3aR)-7-chloro-2-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 46501664
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398368
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate (CID 98151217) is dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate is CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1.
What is the InChIKey of dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate?
The InChIKey is GOAUCJXLGFBQOU-XPWALMASSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-5-35-19-12-10-18(11-13-19)23-21(26(32)34-4)24(30)20(25(31)33-3)22(27(23,14-28)15-29)17-8-6-16(2)7-9-17/h6-13,21-23,30H,5H2,1-4H3/t21-,22+,23-/m1/s1.
What are the key properties of dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate?
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 98151217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).