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

C21H32INO3Si — CID 10601498

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

(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10601498) has the molecular formula C21H32INO3Si and a molecular weight of 501.48 g/mol. Its IUPAC name is (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 10601498
• Molecular Formula: C21H32INO3Si
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.12
• IUPAC Name: (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-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](OCc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C21H32INO3Si/c1-21(2,3)27(4,5)26-16-11-18-17(22)12-19(20(24)23(18)13-16)25-14-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17+,18-,19-/m1/s1
• InChIKey: SWQWPDREXXOCLW-FCGDIQPGSA-N
• XLogP: 4.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10601498) is (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

The canonical SMILES for (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-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](OCc3ccccc3)C(=O)N2C1.

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

The InChIKey is SWQWPDREXXOCLW-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H32INO3Si/c1-21(2,3)27(4,5)26-16-11-18-17(22)12-19(20(24)23(18)13-16)25-14-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17+,18-,19-/m1/s1.

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

(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 501.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10601498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).