(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H37ClN2O7 — CID 6653100

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653100) has the molecular formula C38H37ClN2O7 and a molecular weight of 669.17 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653100
• Molecular Formula: C38H37ClN2O7
• Molecular Weight: 669.17 g/mol
• Exact Mass: 668.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C38H37ClN2O7/c1-37(2,3)41-33(43)25-15-14-24-26(30(25)35(41)45)19-27-34(44)40(23-13-9-12-22(39)18-23)36(46)38(27,21-10-7-6-8-11-21)31(24)20-16-28(47-4)32(42)29(17-20)48-5/h6-14,16-18,25-27,30-31,42H,15,19H2,1-5H3/t25-,26+,27-,30-,31-,38+/m0/s1
• InChIKey: AQYVJKPFNDCWSM-MLEOKOQOSA-N
• XLogP: 6.02
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.17
LogP ≤ 5	6.02
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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653100) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc(OC)c1O.

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

The InChIKey is AQYVJKPFNDCWSM-MLEOKOQOSA-N. The full InChI is InChI=1S/C38H37ClN2O7/c1-37(2,3)41-33(43)25-15-14-24-26(30(25)35(41)45)19-27-34(44)40(23-13-9-12-22(39)18-23)36(46)38(27,21-10-7-6-8-11-21)31(24)20-16-28(47-4)32(42)29(17-20)48-5/h6-14,16-18,25-27,30-31,42H,15,19H2,1-5H3/t25-,26+,27-,30-,31-,38+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 669.17 g/mol, XLogP of 6.02, 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)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).