[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate

C33H36N2O6S — CID 166817850

About [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate

[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate (PubChem CID 166817850) has the molecular formula C33H36N2O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate.

Molecular Properties

• Compound Name: [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate
• PubChem CID: 166817850
• Molecular Formula: C33H36N2O6S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.23
• IUPAC Name: [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate
• SMILES: CC(CCC12CC3CC4CC(C1)C432)C(=O)OCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)o1
• InChI: InChI=1S/C33H36N2O6S/c1-18(9-10-32-13-20-11-19-12-21(14-32)33(19,20)32)31(39)40-16-22-5-6-23(41-22)17-42-27-4-2-3-24-25(27)15-35(30(24)38)26-7-8-28(36)34-29(26)37/h2-6,18-21,26H,7-17H2,1H3,(H,34,36,37)
• InChIKey: OFXJQSBVWRGQFK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate?

The IUPAC name of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate (CID 166817850) is [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate.

What is the SMILES notation for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate?

The canonical SMILES for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate is CC(CCC12CC3CC4CC(C1)C432)C(=O)OCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)o1.

What is the InChIKey of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate?

The InChIKey is OFXJQSBVWRGQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S/c1-18(9-10-32-13-20-11-19-12-21(14-32)33(19,20)32)31(39)40-16-22-5-6-23(41-22)17-42-27-4-2-3-24-25(27)15-35(30(24)38)26-7-8-28(36)34-29(26)37/h2-6,18-21,26H,7-17H2,1H3,(H,34,36,37).

What are the key properties of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate?

[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate has a molecular weight of 588.73 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate is sourced from PubChem (CID 166817850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).