1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol

C27H35N3O4 — CID 102467054

About 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol

1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol (PubChem CID 102467054) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol.

Molecular Properties

• Compound Name: 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
• PubChem CID: 102467054
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
• SMILES: CCCCCC(O)c1cn([C@H]2C[C@H](Oc3ccc(C)cc3)[C@@H](COc3ccc(C)cc3)O2)nn1
• InChI: InChI=1S/C27H35N3O4/c1-4-5-6-7-24(31)23-17-30(29-28-23)27-16-25(33-22-14-10-20(3)11-15-22)26(34-27)18-32-21-12-8-19(2)9-13-21/h8-15,17,24-27,31H,4-7,16,18H2,1-3H3/t24?,25-,26+,27+/m0/s1
• InChIKey: YISCYTDMZMAGKQ-ZHOVUOCFSA-N
• XLogP: 5.32
• TPSA: 78.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol?

The IUPAC name of 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol (CID 102467054) is 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol.

What is the SMILES notation for 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol?

The canonical SMILES for 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol is CCCCCC(O)c1cn([C@H]2C[C@H](Oc3ccc(C)cc3)[C@@H](COc3ccc(C)cc3)O2)nn1.

What is the InChIKey of 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol?

The InChIKey is YISCYTDMZMAGKQ-ZHOVUOCFSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-5-6-7-24(31)23-17-30(29-28-23)27-16-25(33-22-14-10-20(3)11-15-22)26(34-27)18-32-21-12-8-19(2)9-13-21/h8-15,17,24-27,31H,4-7,16,18H2,1-3H3/t24?,25-,26+,27+/m0/s1.

What are the key properties of 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol?

1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol has a molecular weight of 465.59 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol is sourced from PubChem (CID 102467054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).