[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C32H39F3N6O8S — CID 166803593

About [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 166803593) has the molecular formula C32H39F3N6O8S and a molecular weight of 724.76 g/mol. Its IUPAC name is [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 166803593
• Molecular Formula: C32H39F3N6O8S
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.25
• IUPAC Name: [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(COC(C)=O)C(OC(C)=O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C32H39F3N6O8S/c1-16(42)47-14-25-30(48-17(2)43)28(41-12-23(37-39-41)19-9-20(33)27(35)21(34)10-19)31(45-3)32(49-25)50-26-15-46-13-24(29(26)44)40-11-22(36-38-40)18-7-5-4-6-8-18/h9-12,18,24-26,28-32,44H,4-8,13-15H2,1-3H3
• InChIKey: CGQARXNJKBGRTK-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 161.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 166803593) is [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(COC(C)=O)C(OC(C)=O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is CGQARXNJKBGRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O8S/c1-16(42)47-14-25-30(48-17(2)43)28(41-12-23(37-39-41)19-9-20(33)27(35)21(34)10-19)31(45-3)32(49-25)50-26-15-46-13-24(29(26)44)40-11-22(36-38-40)18-7-5-4-6-8-18/h9-12,18,24-26,28-32,44H,4-8,13-15H2,1-3H3.

What are the key properties of [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 724.76 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166803593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).