methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate

C32H35NO7 — CID 101006937

About methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate

methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 101006937) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate
• PubChem CID: 101006937
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate
• SMILES: COC(=O)c1cc2oc(C(C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2n1Cc1ccccc1
• InChI: InChI=1S/C32H35NO7/c1-31(2)13-21(34)27(22(35)14-31)29(28-23(36)15-32(3,4)16-24(28)37)26-11-19-25(40-26)12-20(30(38)39-5)33(19)17-18-9-7-6-8-10-18/h6-12,27,29,36H,13-17H2,1-5H3
• InChIKey: OKWZSDANUPSQEN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate?

The IUPAC name of methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate (CID 101006937) is methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate.

What is the SMILES notation for methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate?

The canonical SMILES for methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2oc(C(C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2n1Cc1ccccc1.

What is the InChIKey of methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate?

The InChIKey is OKWZSDANUPSQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-31(2)13-21(34)27(22(35)14-31)29(28-23(36)15-32(3,4)16-24(28)37)26-11-19-25(40-26)12-20(30(38)39-5)33(19)17-18-9-7-6-8-10-18/h6-12,27,29,36H,13-17H2,1-5H3.

What are the key properties of methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate?

methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 545.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 101006937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).