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

C27H28Cl2N2O5 — CID 6644658

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644658) has the molecular formula C27H28Cl2N2O5 and a molecular weight of 531.44 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6644658
• Molecular Formula: C27H28Cl2N2O5
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.14
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-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(C5CCCCC5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3)[C@]2(Cl)C1=O
• InChI: InChI=1S/C27H28Cl2N2O5/c1-30-24(35)26(28)13-19-17(21(27(26,29)25(30)36)14-7-9-16(32)10-8-14)11-12-18-20(19)23(34)31(22(18)33)15-5-3-2-4-6-15/h7-11,15,18-21,32H,2-6,12-13H2,1H3/t18-,19+,20-,21-,26+,27-/m0/s1
• InChIKey: AQQRMKZNYHXAAR-JBZJNFKASA-N
• XLogP: 3.71
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644658) is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-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(C5CCCCC5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3)[C@]2(Cl)C1=O.

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

The InChIKey is AQQRMKZNYHXAAR-JBZJNFKASA-N. The full InChI is InChI=1S/C27H28Cl2N2O5/c1-30-24(35)26(28)13-19-17(21(27(26,29)25(30)36)14-7-9-16(32)10-8-14)11-12-18-20(19)23(34)31(22(18)33)15-5-3-2-4-6-15/h7-11,15,18-21,32H,2-6,12-13H2,1H3/t18-,19+,20-,21-,26+,27-/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 531.44 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).