methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate

C26H39NO3 — CID 122205149

About methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate

methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate (PubChem CID 122205149) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
• PubChem CID: 122205149
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
• SMILES: C=C[C@H]1CC[C@H](CCCCCC)N2[C@H](COCc3ccccc3)CC[C@@]12C(=O)OC
• InChI: InChI=1S/C26H39NO3/c1-4-6-7-11-14-23-16-15-22(5-2)26(25(28)29-3)18-17-24(27(23)26)20-30-19-21-12-9-8-10-13-21/h5,8-10,12-13,22-24H,2,4,6-7,11,14-20H2,1,3H3/t22-,23-,24-,26-/m0/s1
• InChIKey: LXNCNFXXFWTKHO-IGRGDXOOSA-N
• XLogP: 5.51
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The IUPAC name of methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate (CID 122205149) is methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate.

What is the SMILES notation for methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The canonical SMILES for methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate is C=C[C@H]1CC[C@H](CCCCCC)N2[C@H](COCc3ccccc3)CC[C@@]12C(=O)OC.

What is the InChIKey of methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The InChIKey is LXNCNFXXFWTKHO-IGRGDXOOSA-N. The full InChI is InChI=1S/C26H39NO3/c1-4-6-7-11-14-23-16-15-22(5-2)26(25(28)29-3)18-17-24(27(23)26)20-30-19-21-12-9-8-10-13-21/h5,8-10,12-13,22-24H,2,4,6-7,11,14-20H2,1,3H3/t22-,23-,24-,26-/m0/s1.

What are the key properties of methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S,8R,8aS)-8-ethenyl-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate is sourced from PubChem (CID 122205149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).