[4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane

C42H74O9SSi2 — CID 140807591

About [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane

[4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 140807591) has the molecular formula C42H74O9SSi2 and a molecular weight of 811.28 g/mol. Its IUPAC name is [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 140807591
• Molecular Formula: C42H74O9SSi2
• Molecular Weight: 811.28 g/mol
• Exact Mass: 810.46
• IUPAC Name: [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1C(C[C@@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H]1C
• InChI: InChI=1S/C42H74O9SSi2/c1-29-23-31(21-22-32(51-54(14,15)41(6,7)8)27-47-53(12,13)40(3,4)5)48-36(30(29)2)25-37-35(28-52(43,44)34-19-17-16-18-20-34)39(45-11)38(49-37)24-33-26-46-42(9,10)50-33/h16-20,29,31-33,35-39H,2,21-28H2,1,3-15H3/t29-,31+,32?,33?,35+,36?,37+,38-,39-/m1/s1
• InChIKey: ZTOUCWNHLFRLTL-HWXSURKXSA-N
• XLogP: 9.33
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.28
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane (CID 140807591) is [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane is C=C1C(C[C@@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H]1C.

What is the InChIKey of [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is ZTOUCWNHLFRLTL-HWXSURKXSA-N. The full InChI is InChI=1S/C42H74O9SSi2/c1-29-23-31(21-22-32(51-54(14,15)41(6,7)8)27-47-53(12,13)40(3,4)5)48-36(30(29)2)25-37-35(28-52(43,44)34-19-17-16-18-20-34)39(45-11)38(49-37)24-33-26-46-42(9,10)50-33/h16-20,29,31-33,35-39H,2,21-28H2,1,3-15H3/t29-,31+,32?,33?,35+,36?,37+,38-,39-/m1/s1.

What are the key properties of [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane?

[4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 811.28 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140807591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).