[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C32H33F3N6O9S — CID 156654215

About [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 156654215) has the molecular formula C32H33F3N6O9S and a molecular weight of 734.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 156654215
• Molecular Formula: C32H33F3N6O9S
• Molecular Weight: 734.71 g/mol
• Exact Mass: 734.20
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
• InChI: InChI=1S/C32H33F3N6O9S/c1-15(42)48-13-25-30(49-16(2)43)28(41-11-23(37-39-41)18-8-20(33)27(35)21(34)9-18)31(46-3)32(50-25)51-26-14-47-12-24(29(26)45)40-10-22(36-38-40)17-5-4-6-19(44)7-17/h4-11,24-26,28-32,44-45H,12-14H2,1-3H3/t24-,25+,26+,28-,29+,30-,31+,32-/m0/s1
• InChIKey: IPLRCLRIRGKXDE-UETMXSPKSA-N
• XLogP: 2.84
• TPSA: 182.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.71
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 156654215) is [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-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 [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O.

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

The InChIKey is IPLRCLRIRGKXDE-UETMXSPKSA-N. The full InChI is InChI=1S/C32H33F3N6O9S/c1-15(42)48-13-25-30(49-16(2)43)28(41-11-23(37-39-41)18-8-20(33)27(35)21(34)9-18)31(46-3)32(50-25)51-26-14-47-12-24(29(26)45)40-10-22(36-38-40)17-5-4-6-19(44)7-17/h4-11,24-26,28-32,44-45H,12-14H2,1-3H3/t24-,25+,26+,28-,29+,30-,31+,32-/m0/s1.

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

[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 734.71 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 156654215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).