(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H30N2O6 — CID 6656048

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656048) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6656048
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C30H30N2O6/c1-4-38-22-12-8-11-19(25(22)33)24-17-13-14-18-23(28(36)31(3)26(18)34)20(17)15-21-27(35)32(29(37)30(21,24)2)16-9-6-5-7-10-16/h5-13,18,20-21,23-24,33H,4,14-15H2,1-3H3/t18-,20+,21-,23-,24+,30+/m0/s1
• InChIKey: BGYDMVROBASHNR-CREHZDBPSA-N
• XLogP: 3.65
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.65
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,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656048) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(C)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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BGYDMVROBASHNR-CREHZDBPSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-38-22-12-8-11-19(25(22)33)24-17-13-14-18-23(28(36)31(3)26(18)34)20(17)15-21-27(35)32(29(37)30(21,24)2)16-9-6-5-7-10-16/h5-13,18,20-21,23-24,33H,4,14-15H2,1-3H3/t18-,20+,21-,23-,24+,30+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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 514.58 g/mol, XLogP of 3.65, 4 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)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-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 6656048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).