(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C26H21Cl2FN2O5S — CID 6644804

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644804) has the molecular formula C26H21Cl2FN2O5S and a molecular weight of 563.43 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6644804
• Molecular Formula: C26H21Cl2FN2O5S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 562.05
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]43)[C@H](c3ccc(O)c(F)c3)[C@]2(Cl)C1=O
• InChI: InChI=1S/C26H21Cl2FN2O5S/c1-30-23(35)25(27)10-16-14(20(26(25,28)24(30)36)12-4-7-18(32)17(29)9-12)5-6-15-19(16)22(34)31(21(15)33)11-13-3-2-8-37-13/h2-5,7-9,15-16,19-20,32H,6,10-11H2,1H3/t15-,16+,19-,20-,25+,26-/m0/s1
• InChIKey: YZRPVLQECSWSJK-BTDATFQDSA-N
• XLogP: 3.78
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644804) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]43)[C@H](c3ccc(O)c(F)c3)[C@]2(Cl)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YZRPVLQECSWSJK-BTDATFQDSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O5S/c1-30-23(35)25(27)10-16-14(20(26(25,28)24(30)36)12-4-7-18(32)17(29)9-12)5-6-15-19(16)22(34)31(21(15)33)11-13-3-2-8-37-13/h2-5,7-9,15-16,19-20,32H,6,10-11H2,1H3/t15-,16+,19-,20-,25+,26-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 563.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).