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

C35H31FN2O6 — CID 6655837

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655837) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655837
• Molecular Formula: C35H31FN2O6
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]31)[C@@H]2c1cccc(F)c1O
• InChI: InChI=1S/C35H31FN2O6/c1-35-26(32(42)38(34(35)44)20-6-3-2-4-7-20)18-25-22(29(35)24-8-5-9-27(36)30(24)40)14-15-23-28(25)33(43)37(31(23)41)17-16-19-10-12-21(39)13-11-19/h2-14,23,25-26,28-29,39-40H,15-18H2,1H3/t23-,25+,26-,28-,29+,35+/m0/s1
• InChIKey: JZWDZZSQMMOVJN-FPIDKPPJSA-N
• XLogP: 4.71
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655837) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]31)[C@@H]2c1cccc(F)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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 JZWDZZSQMMOVJN-FPIDKPPJSA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-35-26(32(42)38(34(35)44)20-6-3-2-4-7-20)18-25-22(29(35)24-8-5-9-27(36)30(24)40)14-15-23-28(25)33(43)37(31(23)41)17-16-19-10-12-21(39)13-11-19/h2-14,23,25-26,28-29,39-40H,15-18H2,1H3/t23-,25+,26-,28-,29+,35+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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 594.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 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-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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 6655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).