(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C20H30INO2Si — CID 11798610

About (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11798610) has the molecular formula C20H30INO2Si and a molecular weight of 471.46 g/mol. Its IUPAC name is (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 11798610
• Molecular Formula: C20H30INO2Si
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.11
• IUPAC Name: (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@H](I)C[C@@H](c3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C20H30INO2Si/c1-20(2,3)25(4,5)24-15-11-18-17(21)12-16(19(23)22(18)13-15)14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3/t15-,16+,17+,18-/m1/s1
• InChIKey: BQPRMIPTCJZUMR-VSZNYVQBSA-N
• XLogP: 4.97
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11798610) is (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

What is the SMILES notation for (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The canonical SMILES for (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@H](I)C[C@@H](c3ccccc3)C(=O)N2C1.

What is the InChIKey of (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is BQPRMIPTCJZUMR-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H30INO2Si/c1-20(2,3)25(4,5)24-15-11-18-17(21)12-16(19(23)22(18)13-15)14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3/t15-,16+,17+,18-/m1/s1.

What are the key properties of (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 471.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11798610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).