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

C38H29Br2ClN2O6S — CID 6653468

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6653468) has the molecular formula C38H29Br2ClN2O6S and a molecular weight of 836.99 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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: 6653468
• Molecular Formula: C38H29Br2ClN2O6S
• Molecular Weight: 836.99 g/mol
• Exact Mass: 833.98
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C38H29Br2ClN2O6S/c1-49-28-17-26(31(39)32(40)33(28)44)30-23-12-13-24-29(36(47)42(34(24)45)18-22-11-6-14-50-22)25(23)16-27-35(46)43(21-10-5-9-20(41)15-21)37(48)38(27,30)19-7-3-2-4-8-19/h2-12,14-15,17,24-25,27,29-30,44H,13,16,18H2,1H3/t24-,25+,27-,29-,30+,38+/m0/s1
• InChIKey: NNHNYNMHNAZOMC-QLCZBFSKSA-N
• XLogP: 8.00
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	8.00
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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6653468) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 NNHNYNMHNAZOMC-QLCZBFSKSA-N. The full InChI is InChI=1S/C38H29Br2ClN2O6S/c1-49-28-17-26(31(39)32(40)33(28)44)30-23-12-13-24-29(36(47)42(34(24)45)18-22-11-6-14-50-22)25(23)16-27-35(46)43(21-10-5-9-20(41)15-21)37(48)38(27,30)19-7-3-2-4-8-19/h2-12,14-15,17,24-25,27,29-30,44H,13,16,18H2,1H3/t24-,25+,27-,29-,30+,38+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 836.99 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6653468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).