(1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one

C35H44N4O3Si — CID 101199433

About (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one

(1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 101199433) has the molecular formula C35H44N4O3Si and a molecular weight of 596.85 g/mol. Its IUPAC name is (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

• Compound Name: (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one
• PubChem CID: 101199433
• Molecular Formula: C35H44N4O3Si
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.32
• IUPAC Name: (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one
• SMILES: CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@](Cc3ccccc3)(N=[N+]=[N-])C[C@H](OC)[C@H]12
• InChI: InChI=1S/C35H44N4O3Si/c1-6-27-22-28(25-42-43(34(2,3)4,29-18-12-8-13-19-29)30-20-14-9-15-21-30)39-32(27)31(41-5)24-35(33(39)40,37-38-36)23-26-16-10-7-11-17-26/h7-21,27-28,31-32H,6,22-25H2,1-5H3/t27-,28+,31+,32+,35+/m1/s1
• InChIKey: PTZNUYKSOPCHAA-ADZOGVSDSA-N
• XLogP: 6.27
• TPSA: 87.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The IUPAC name of (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 101199433) is (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one.

What is the SMILES notation for (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The canonical SMILES for (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one is CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@](Cc3ccccc3)(N=[N+]=[N-])C[C@H](OC)[C@H]12.

What is the InChIKey of (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The InChIKey is PTZNUYKSOPCHAA-ADZOGVSDSA-N. The full InChI is InChI=1S/C35H44N4O3Si/c1-6-27-22-28(25-42-43(34(2,3)4,29-18-12-8-13-19-29)30-20-14-9-15-21-30)39-32(27)31(41-5)24-35(33(39)40,37-38-36)23-26-16-10-7-11-17-26/h7-21,27-28,31-32H,6,22-25H2,1-5H3/t27-,28+,31+,32+,35+/m1/s1.

What are the key properties of (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one?

(1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 596.85 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S,8S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 101199433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).