benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate

C33H44N4O7 — CID 158382427

About benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate

benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate (PubChem CID 158382427) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate.

Molecular Properties

• Compound Name: benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate
• PubChem CID: 158382427
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate
• SMILES: COc1cccc(-c2cn(CC3OC(OCCCCCCCC(=O)OCc4ccccc4)C(NC(C)=O)C(O)C3C)nn2)c1
• InChI: InChI=1S/C33H44N4O7/c1-23-29(21-37-20-28(35-36-37)26-15-12-16-27(19-26)41-3)44-33(31(32(23)40)34-24(2)38)42-18-11-6-4-5-10-17-30(39)43-22-25-13-8-7-9-14-25/h7-9,12-16,19-20,23,29,31-33,40H,4-6,10-11,17-18,21-22H2,1-3H3,(H,34,38)
• InChIKey: UZKZOZSKWYCYHZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 134.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate?

The IUPAC name of benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate (CID 158382427) is benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate.

What is the SMILES notation for benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate?

The canonical SMILES for benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate is COc1cccc(-c2cn(CC3OC(OCCCCCCCC(=O)OCc4ccccc4)C(NC(C)=O)C(O)C3C)nn2)c1.

What is the InChIKey of benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate?

The InChIKey is UZKZOZSKWYCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-23-29(21-37-20-28(35-36-37)26-15-12-16-27(19-26)41-3)44-33(31(32(23)40)34-24(2)38)42-18-11-6-4-5-10-17-30(39)43-22-25-13-8-7-9-14-25/h7-9,12-16,19-20,23,29,31-33,40H,4-6,10-11,17-18,21-22H2,1-3H3,(H,34,38).

What are the key properties of benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate?

benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate has a molecular weight of 608.74 g/mol, XLogP of 4.28, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate is sourced from PubChem (CID 158382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).