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

C27H37NO3SeSi — CID 10720985

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

(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10720985) has the molecular formula C27H37NO3SeSi and a molecular weight of 530.64 g/mol. Its IUPAC name is (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 10720985
• Molecular Formula: C27H37NO3SeSi
• Molecular Weight: 530.64 g/mol
• Exact Mass: 531.17
• IUPAC Name: (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-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]([Se]c3ccccc3)C[C@@H](OCc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C27H37NO3SeSi/c1-27(2,3)33(4,5)31-21-16-23-25(32-22-14-10-7-11-15-22)17-24(26(29)28(23)18-21)30-19-20-12-8-6-9-13-20/h6-15,21,23-25H,16-19H2,1-5H3/t21-,23+,24-,25-/m1/s1
• InChIKey: XEWMRHZEADEEKI-RVFVQDDPSA-N
• XLogP: 4.78
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10720985) is (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

The canonical SMILES for (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-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]([Se]c3ccccc3)C[C@@H](OCc3ccccc3)C(=O)N2C1.

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

The InChIKey is XEWMRHZEADEEKI-RVFVQDDPSA-N. The full InChI is InChI=1S/C27H37NO3SeSi/c1-27(2,3)33(4,5)31-21-16-23-25(32-22-14-10-7-11-15-22)17-24(26(29)28(23)18-21)30-19-20-12-8-6-9-13-20/h6-15,21,23-25H,16-19H2,1-5H3/t21-,23+,24-,25-/m1/s1.

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

(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 530.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).