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

C41H54O8SSi — CID 11479659

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

(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one (PubChem CID 11479659) has the molecular formula C41H54O8SSi and a molecular weight of 735.03 g/mol. Its IUPAC name is (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one.

Molecular Properties

• Compound Name: (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
• PubChem CID: 11479659
• Molecular Formula: C41H54O8SSi
• Molecular Weight: 735.03 g/mol
• Exact Mass: 734.33
• IUPAC Name: (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
• SMILES: CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C41H54O8SSi/c1-30-36(49-40(7,8)47-30)28-32-27-31(37(42)41(45-9,48-32)39(5,6)29-50(43,44)33-19-13-10-14-20-33)25-26-46-51(38(2,3)4,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-25,30,32,36H,26-29H2,1-9H3/b31-25+/t30-,32+,36-,41-/m1/s1
• InChIKey: NMKJQEPSSJPLRE-OBDJNAIESA-N
• XLogP: 6.62
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.03
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one?

The IUPAC name of (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one (CID 11479659) is (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one.

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

The canonical SMILES for (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one is CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.

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

The InChIKey is NMKJQEPSSJPLRE-OBDJNAIESA-N. The full InChI is InChI=1S/C41H54O8SSi/c1-30-36(49-40(7,8)47-30)28-32-27-31(37(42)41(45-9,48-32)39(5,6)29-50(43,44)33-19-13-10-14-20-33)25-26-46-51(38(2,3)4,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-25,30,32,36H,26-29H2,1-9H3/b31-25+/t30-,32+,36-,41-/m1/s1.

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

(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one has a molecular weight of 735.03 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one is sourced from PubChem (CID 11479659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).