[5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C33H40N4O9S — CID 71949835

About [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 71949835) has the molecular formula C33H40N4O9S and a molecular weight of 668.77 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 71949835
• Molecular Formula: C33H40N4O9S
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.25
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C33H40N4O9S/c1-19(38)34-28-30(45-22(4)41)29(44-21(3)40)26(17-42-20(2)39)46-31(28)47-32-36-35-27(37(32)24-11-9-8-10-12-24)18-43-25-15-13-23(14-16-25)33(5,6)7/h8-16,26,28-31H,17-18H2,1-7H3,(H,34,38)
• InChIKey: BYJOESPFYGWQPX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 157.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 71949835) is [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CC(=O)NC1C(Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is BYJOESPFYGWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O9S/c1-19(38)34-28-30(45-22(4)41)29(44-21(3)40)26(17-42-20(2)39)46-31(28)47-32-36-35-27(37(32)24-11-9-8-10-12-24)18-43-25-15-13-23(14-16-25)33(5,6)7/h8-16,26,28-31H,17-18H2,1-7H3,(H,34,38).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 668.77 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71949835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).