[(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate

C52H72O7SSi2 — CID 135016178

About [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate

[(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate (PubChem CID 135016178) has the molecular formula C52H72O7SSi2 and a molecular weight of 897.38 g/mol. Its IUPAC name is [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate
• PubChem CID: 135016178
• Molecular Formula: C52H72O7SSi2
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.45
• IUPAC Name: [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H](O)CC#C[C@@H]2[C@@H](CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C52H72O7SSi2/c1-38(2)62(39(3)4,40(5)6)59-50-47(30-22-29-45(53)37-57-60(54,55)46-33-31-41(7)32-34-46)48(49(50)58-61(11,12)51(8,9)10)35-36-56-52(42-23-16-13-17-24-42,43-25-18-14-19-26-43)44-27-20-15-21-28-44/h13-21,23-28,31-34,38-40,45,47-50,53H,29,35-37H2,1-12H3/t45-,47+,48+,49+,50+/m0/s1
• InChIKey: VDCWETDTAZJHSK-MDWQDIACSA-N
• XLogP: 12.05
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate (CID 135016178) is [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CC#C[C@@H]2[C@@H](CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate?

The InChIKey is VDCWETDTAZJHSK-MDWQDIACSA-N. The full InChI is InChI=1S/C52H72O7SSi2/c1-38(2)62(39(3)4,40(5)6)59-50-47(30-22-29-45(53)37-57-60(54,55)46-33-31-41(7)32-34-46)48(49(50)58-61(11,12)51(8,9)10)35-36-56-52(42-23-16-13-17-24-42,43-25-18-14-19-26-43)44-27-20-15-21-28-44/h13-21,23-28,31-34,38-40,45,47-50,53H,29,35-37H2,1-12H3/t45-,47+,48+,49+,50+/m0/s1.

What are the key properties of [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate?

[(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate has a molecular weight of 897.38 g/mol, XLogP of 12.05, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135016178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).