5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

C25H39N3O5 — CID 90710803

About 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 90710803) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
• PubChem CID: 90710803
• Molecular Formula: C25H39N3O5
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.29
• IUPAC Name: 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
• SMILES: COCCCOc1cc(C(O)C(CC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)C(C)C)ccc1C
• InChI: InChI=1S/C25H39N3O5/c1-15(2)19(13-21(27-28-26)23-14-20(16(3)4)25(30)33-23)24(29)18-9-8-17(5)22(12-18)32-11-7-10-31-6/h8-9,12,15-16,19-21,23-24,29H,7,10-11,13-14H2,1-6H3
• InChIKey: LEUWBWQCCJGMCD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 113.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The IUPAC name of 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 90710803) is 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C(O)C(CC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)C(C)C)ccc1C.

What is the InChIKey of 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The InChIKey is LEUWBWQCCJGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-15(2)19(13-21(27-28-26)23-14-20(16(3)4)25(30)33-23)24(29)18-9-8-17(5)22(12-18)32-11-7-10-31-6/h8-9,12,15-16,19-21,23-24,29H,7,10-11,13-14H2,1-6H3.

What are the key properties of 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 461.60 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 90710803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).