dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate

C27H23N3O6 — CID 98151236

IUPACdimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C27H23N3O6/c1-4-36-19-11-9-18(10-12-19)23-21(26(33)35-3)24(31)20(25(32)34-2)22(27(23,14-29)15-30)17-7-5-16(13-28)6-8-17/h5-12,21-23,31H,4H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyMAIWVGLDMMNKHL-RJGXRXQPSA-N
MW485.50 g/mol
LogP3.65
Rot. Bonds6

About dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate

dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate (PubChem CID 98151236) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
PubChem CID98151236
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Namedimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C27H23N3O6/c1-4-36-19-11-9-18(10-12-19)23-21(26(33)35-3)24(31)20(25(32)34-2)22(27(23,14-29)15-30)17-7-5-16(13-28)6-8-17/h5-12,21-23,31H,4H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyMAIWVGLDMMNKHL-RJGXRXQPSA-N
XLogP3.65
TPSA153.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-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

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate (CID 98151236) is dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate is CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1.
What is the InChIKey of dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The InChIKey is MAIWVGLDMMNKHL-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-4-36-19-11-9-18(10-12-19)23-21(26(33)35-3)24(31)20(25(32)34-2)22(27(23,14-29)15-30)17-7-5-16(13-28)6-8-17/h5-12,21-23,31H,4H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate has a molecular weight of 485.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 98151236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).