(3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol

C52H82O9SSi3 — CID 10920149

About (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol

(3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol (PubChem CID 10920149) has the molecular formula C52H82O9SSi3 and a molecular weight of 967.54 g/mol. Its IUPAC name is (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol.

Molecular Properties

• Compound Name: (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol
• PubChem CID: 10920149
• Molecular Formula: C52H82O9SSi3
• Molecular Weight: 967.54 g/mol
• Exact Mass: 966.50
• IUPAC Name: (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol
• SMILES: C[C@H]1OC(C)(C)O[C@@H]1C[C@H]1OC(O)(C(C)(C)CS(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C52H82O9SSi3/c1-38-43(58-51(13,14)57-38)36-44-45(60-63(15,16)47(2,3)4)42(34-35-56-65(49(8,9)10,40-30-24-20-25-31-40)41-32-26-21-27-33-41)46(61-64(17,18)48(5,6)7)52(53,59-44)50(11,12)37-62(54,55)39-28-22-19-23-29-39/h19-34,38,43-46,53H,35-37H2,1-18H3/b42-34+/t38-,43-,44-,45+,46+,52?/m1/s1
• InChIKey: SUENPAFAPXUXCF-VCFXHRRCSA-N
• XLogP: 10.79
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.54
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
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 (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol?

The IUPAC name of (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol (CID 10920149) is (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol.

What is the SMILES notation for (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol?

The canonical SMILES for (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol is C[C@H]1OC(C)(C)O[C@@H]1C[C@H]1OC(O)(C(C)(C)CS(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol?

The InChIKey is SUENPAFAPXUXCF-VCFXHRRCSA-N. The full InChI is InChI=1S/C52H82O9SSi3/c1-38-43(58-51(13,14)57-38)36-44-45(60-63(15,16)47(2,3)4)42(34-35-56-65(49(8,9)10,40-30-24-20-25-31-40)41-32-26-21-27-33-41)46(61-64(17,18)48(5,6)7)52(53,59-44)50(11,12)37-62(54,55)39-28-22-19-23-29-39/h19-34,38,43-46,53H,35-37H2,1-18H3/b42-34+/t38-,43-,44-,45+,46+,52?/m1/s1.

What are the key properties of (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol?

(3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol has a molecular weight of 967.54 g/mol, XLogP of 10.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4E,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-ol is sourced from PubChem (CID 10920149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).