6-[5-(hydroxymethyl)furan-2-yl]-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

C34H32N2O7 — CID 5103281

About 6-[5-(hydroxymethyl)furan-2-yl]-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

6-[5-(hydroxymethyl)furan-2-yl]-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 5103281) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is 6-[5-(hydroxymethyl)furan-2-yl]-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: 6-[5-(hydroxymethyl)furan-2-yl]-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: 5103281
• Molecular Formula: C34H32N2O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.22
• IUPAC Name: 6-[5-(hydroxymethyl)furan-2-yl]-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: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C31)C2c1ccc(CO)o1
• InChI: InChI=1S/C34H32N2O7/c1-34-26(31(40)36(33(34)42)20-5-3-2-4-6-20)17-25-23(29(34)27-14-11-22(18-37)43-27)12-13-24-28(25)32(41)35(30(24)39)16-15-19-7-9-21(38)10-8-19/h2-12,14,24-26,28-29,37-38H,13,15-18H2,1H3
• InChIKey: PZPCYHOGDXNLQH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-[5-(hydroxymethyl)furan-2-yl]-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 6-[5-(hydroxymethyl)furan-2-yl]-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 5103281) is 6-[5-(hydroxymethyl)furan-2-yl]-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 6-[5-(hydroxymethyl)furan-2-yl]-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 6-[5-(hydroxymethyl)furan-2-yl]-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 CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C31)C2c1ccc(CO)o1.

What is the InChIKey of 6-[5-(hydroxymethyl)furan-2-yl]-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 PZPCYHOGDXNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-34-26(31(40)36(33(34)42)20-5-3-2-4-6-20)17-25-23(29(34)27-14-11-22(18-37)43-27)12-13-24-28(25)32(41)35(30(24)39)16-15-19-7-9-21(38)10-8-19/h2-12,14,24-26,28-29,37-38H,13,15-18H2,1H3.

What are the key properties of 6-[5-(hydroxymethyl)furan-2-yl]-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?

6-[5-(hydroxymethyl)furan-2-yl]-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 580.64 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(hydroxymethyl)furan-2-yl]-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 5103281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).