bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate

C29H32ClNO5 — CID 51616198

About bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate

bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate (PubChem CID 51616198) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate
• PubChem CID: 51616198
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate
• SMILES: C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H32ClNO5/c1-4-17-35-27(32)25-23(31-16-15-20-9-7-6-8-10-20)19-29(3,34)26(28(33)36-18-5-2)24(25)21-11-13-22(30)14-12-21/h4-14,24,26,31,34H,1-2,15-19H2,3H3/t24-,26-,29-/m1/s1
• InChIKey: DXMXJJFFACEERK-PIRIWWGTSA-N
• XLogP: 4.74
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate?

The IUPAC name of bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate (CID 51616198) is bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate.

What is the SMILES notation for bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate?

The canonical SMILES for bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate is C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate?

The InChIKey is DXMXJJFFACEERK-PIRIWWGTSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-4-17-35-27(32)25-23(31-16-15-20-9-7-6-8-10-20)19-29(3,34)26(28(33)36-18-5-2)24(25)21-11-13-22(30)14-12-21/h4-14,24,26,31,34H,1-2,15-19H2,3H3/t24-,26-,29-/m1/s1.

What are the key properties of bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate?

bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 510.03 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 51616198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).