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

C26H22Cl2N2O5S — CID 6644348

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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-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 6644348) has the molecular formula C26H22Cl2N2O5S and a molecular weight of 545.44 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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-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: 6644348
• Molecular Formula: C26H22Cl2N2O5S
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.06
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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](c3cccc(O)c3)[C@]2(Cl)C1=O
• InChI: InChI=1S/C26H22Cl2N2O5S/c1-29-23(34)25(27)11-18-16(20(26(25,28)24(29)35)13-4-2-5-14(31)10-13)7-8-17-19(18)22(33)30(21(17)32)12-15-6-3-9-36-15/h2-7,9-10,17-20,31H,8,11-12H2,1H3/t17-,18+,19-,20-,25+,26-/m0/s1
• InChIKey: HKGRBQHIHBPKPH-OJOAZYHRSA-N
• XLogP: 3.64
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.64
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-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-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644348) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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-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-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](c3cccc(O)c3)[C@]2(Cl)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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 HKGRBQHIHBPKPH-OJOAZYHRSA-N. The full InChI is InChI=1S/C26H22Cl2N2O5S/c1-29-23(34)25(27)11-18-16(20(26(25,28)24(29)35)13-4-2-5-14(31)10-13)7-8-17-19(18)22(33)30(21(17)32)12-15-6-3-9-36-15/h2-7,9-10,17-20,31H,8,11-12H2,1H3/t17-,18+,19-,20-,25+,26-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-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-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 545.44 g/mol, XLogP of 3.64, 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-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 6644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).