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

C32H44N4O3Si — CID 101199427

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

(1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 101199427) has the molecular formula C32H44N4O3Si and a molecular weight of 560.82 g/mol. Its IUPAC name is (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

• Compound Name: (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
• PubChem CID: 101199427
• Molecular Formula: C32H44N4O3Si
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.32
• IUPAC Name: (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
• SMILES: C=C(C)C[C@]1(N=[N+]=[N-])C[C@H](OC)[C@@H]2[C@H](CC)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O
• InChI: InChI=1S/C32H44N4O3Si/c1-8-24-19-25(36-29(24)28(38-7)21-32(30(36)37,34-35-33)20-23(2)3)22-39-40(31(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,24-25,28-29H,2,8,19-22H2,1,3-7H3/t24-,25+,28+,29+,32+/m1/s1
• InChIKey: IQNVUFWYQVTWSH-FNJPPGRKSA-N
• XLogP: 5.99
• TPSA: 87.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	5.99
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 101199427) is (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

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

The canonical SMILES for (1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is C=C(C)C[C@]1(N=[N+]=[N-])C[C@H](OC)[C@@H]2[C@H](CC)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O.

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

The InChIKey is IQNVUFWYQVTWSH-FNJPPGRKSA-N. The full InChI is InChI=1S/C32H44N4O3Si/c1-8-24-19-25(36-29(24)28(38-7)21-32(30(36)37,34-35-33)20-23(2)3)22-39-40(31(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,24-25,28-29H,2,8,19-22H2,1,3-7H3/t24-,25+,28+,29+,32+/m1/s1.

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

(1R,3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 560.82 g/mol, XLogP of 5.99, 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-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-6-(2-methylprop-2-enyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 101199427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).