2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H32N2O6 — CID 4092525

About 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4092525) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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: 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4092525
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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(C(C)(C)C)C(=O)C31)C2c1ccc(CO)o1
• InChI: InChI=1S/C30H32N2O6/c1-29(2,3)32-25(34)19-12-11-18-20(23(19)27(32)36)14-21-26(35)31(16-8-6-5-7-9-16)28(37)30(21,4)24(18)22-13-10-17(15-33)38-22/h5-11,13,19-21,23-24,33H,12,14-15H2,1-4H3
• InChIKey: GACYUDYCZJVRNU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.80
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 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4092525) is 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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(C(C)(C)C)C(=O)C31)C2c1ccc(CO)o1.

What is the InChIKey of 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 GACYUDYCZJVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-29(2,3)32-25(34)19-12-11-18-20(23(19)27(32)36)14-21-26(35)31(16-8-6-5-7-9-16)28(37)30(21,4)24(18)22-13-10-17(15-33)38-22/h5-11,13,19-21,23-24,33H,12,14-15H2,1-4H3.

What are the key properties of 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 516.59 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[5-(hydroxymethyl)furan-2-yl]-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 4092525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).