(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35ClN2O6 — CID 6653702

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-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)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653702) has the molecular formula C37H35ClN2O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653702
• Molecular Formula: C37H35ClN2O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.22
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@H](c3ccc(CO)o3)[C@]2(c2ccccc2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C37H35ClN2O6/c38-22-10-7-13-24(18-22)40-34(43)29-19-28-26(15-16-27-31(28)35(44)39(33(27)42)23-11-5-2-6-12-23)32(30-17-14-25(20-41)46-30)37(29,36(40)45)21-8-3-1-4-9-21/h1,3-4,7-10,13-15,17-18,23,27-29,31-32,41H,2,5-6,11-12,16,19-20H2/t27-,28+,29-,31-,32+,37+/m0/s1
• InChIKey: ZAVCYIIKZWHYBH-PJUGLJRXSA-N
• XLogP: 5.92
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653702) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@H](c3ccc(CO)o3)[C@]2(c2ccccc2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZAVCYIIKZWHYBH-PJUGLJRXSA-N. The full InChI is InChI=1S/C37H35ClN2O6/c38-22-10-7-13-24(18-22)40-34(43)29-19-28-26(15-16-27-31(28)35(44)39(33(27)42)23-11-5-2-6-12-23)32(30-17-14-25(20-41)46-30)37(29,36(40)45)21-8-3-1-4-9-21/h1,3-4,7-10,13-15,17-18,23,27-29,31-32,41H,2,5-6,11-12,16,19-20H2/t27-,28+,29-,31-,32+,37+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-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)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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 639.15 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-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 6653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).