6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C35H38N2O9 — CID 6656308

About 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6656308) has the molecular formula C35H38N2O9 and a molecular weight of 630.69 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6656308
• Molecular Formula: C35H38N2O9
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.26
• IUPAC Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c(OC)c1
• InChI: InChI=1S/C35H38N2O9/c1-35-24(32(42)37(34(35)44)19-10-6-4-7-11-19)18-23-21(30(35)29-25(38)16-20(45-2)17-26(29)46-3)13-14-22-28(23)33(43)36(31(22)41)15-9-5-8-12-27(39)40/h4,6-7,10-11,13,16-17,22-24,28,30,38H,5,8-9,12,14-15,18H2,1-3H3,(H,39,40)/t22-,23+,24-,28-,30+,35+/m0/s1
• InChIKey: SVHDPNUZDOBSCA-HDSMRWNPSA-N
• XLogP: 4.29
• TPSA: 150.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6656308) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c(OC)c1.

What is the InChIKey of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The InChIKey is SVHDPNUZDOBSCA-HDSMRWNPSA-N. The full InChI is InChI=1S/C35H38N2O9/c1-35-24(32(42)37(34(35)44)19-10-6-4-7-11-19)18-23-21(30(35)29-25(38)16-20(45-2)17-26(29)46-3)13-14-22-28(23)33(43)36(31(22)41)15-9-5-8-12-27(39)40/h4,6-7,10-11,13,16-17,22-24,28,30,38H,5,8-9,12,14-15,18H2,1-3H3,(H,39,40)/t22-,23+,24-,28-,30+,35+/m0/s1.

What are the key properties of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 630.69 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6656308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).