(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H42N2O7 — CID 6657093

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6657093) has the molecular formula C46H42N2O7 and a molecular weight of 734.85 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6657093
• Molecular Formula: C46H42N2O7
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.30
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C46H42N2O7/c1-5-10-28-11-9-14-35(41(28)49)40-33-22-23-34-39(36(33)26-37-43(51)48(45(53)46(37,40)2)30-12-7-6-8-13-30)44(52)47(42(34)50)31-19-16-27(17-20-31)15-18-29-25-32(54-3)21-24-38(29)55-4/h5-9,11-22,24-25,34,36-37,39-40,49H,1,10,23,26H2,2-4H3/t34-,36+,37-,39-,40+,46+/m0/s1
• InChIKey: BEPOPWGQYGYYBR-GFMBSXHLSA-N
• XLogP: 7.74
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6657093) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-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,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BEPOPWGQYGYYBR-GFMBSXHLSA-N. The full InChI is InChI=1S/C46H42N2O7/c1-5-10-28-11-9-14-35(41(28)49)40-33-22-23-34-39(36(33)26-37-43(51)48(45(53)46(37,40)2)30-12-7-6-8-13-30)44(52)47(42(34)50)31-19-16-27(17-20-31)15-18-29-25-32(54-3)21-24-38(29)55-4/h5-9,11-22,24-25,34,36-37,39-40,49H,1,10,23,26H2,2-4H3/t34-,36+,37-,39-,40+,46+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 734.85 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6657093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).