(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H34N2O6 — CID 6659698

About (3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659698) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659698
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C32H34N2O6/c1-3-15-33-28(36)23-14-13-22-24(26(23)30(33)38)18-25-29(37)34(20-7-5-4-6-8-20)31(39)32(25,2)27(22)19-9-11-21(12-10-19)40-17-16-35/h4-13,23-27,35H,3,14-18H2,1-2H3/t23-,24+,25-,26-,27-,32+/m0/s1
• InChIKey: BFQQFBORGPIELA-KBSLNKFZSA-N
• XLogP: 3.70
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	3.70
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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659698) is (3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2ccc(OCCO)cc2)C1=O.

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

The InChIKey is BFQQFBORGPIELA-KBSLNKFZSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-3-15-33-28(36)23-14-13-22-24(26(23)30(33)38)18-25-29(37)34(20-7-5-4-6-8-20)31(39)32(25,2)27(22)19-9-11-21(12-10-19)40-17-16-35/h4-13,23-27,35H,3,14-18H2,1-2H3/t23-,24+,25-,26-,27-,32+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 542.63 g/mol, XLogP of 3.70, 7 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)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).