(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H31ClN2O6S — CID 6654152

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654152) has the molecular formula C40H31ClN2O6S and a molecular weight of 703.22 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654152
• Molecular Formula: C40H31ClN2O6S
• Molecular Weight: 703.22 g/mol
• Exact Mass: 702.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(c5ccccc5)C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]4C[C@H]32)C(=O)N1Cc1cccs1
• InChI: InChI=1S/C40H31ClN2O6S/c41-25-8-4-9-26(18-25)43-37(46)32-19-31-29(12-13-30-34(31)38(47)42(36(30)45)20-28-10-5-15-50-28)35(40(32,39(43)48)24-6-2-1-3-7-24)23-16-22-17-27(44)11-14-33(22)49-21-23/h1-12,14-15,17-18,21,30-32,34-35,44H,13,16,19-20H2/t30-,31+,32-,34-,35-,40+/m0/s1
• InChIKey: VZPCJFKXMVERRV-UZUGJXLJSA-N
• XLogP: 6.82
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.22
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654152) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(c5ccccc5)C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]4C[C@H]32)C(=O)N1Cc1cccs1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VZPCJFKXMVERRV-UZUGJXLJSA-N. The full InChI is InChI=1S/C40H31ClN2O6S/c41-25-8-4-9-26(18-25)43-37(46)32-19-31-29(12-13-30-34(31)38(47)42(36(30)45)20-28-10-5-15-50-28)35(40(32,39(43)48)24-6-2-1-3-7-24)23-16-22-17-27(44)11-14-33(22)49-21-23/h1-12,14-15,17-18,21,30-32,34-35,44H,13,16,19-20H2/t30-,31+,32-,34-,35-,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 703.22 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).