(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one

C50H78O8SSi3 — CID 11216806

About (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one

(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one (PubChem CID 11216806) has the molecular formula C50H78O8SSi3 and a molecular weight of 923.49 g/mol. Its IUPAC name is (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one.

Molecular Properties

• Compound Name: (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one
• PubChem CID: 11216806
• Molecular Formula: C50H78O8SSi3
• Molecular Weight: 923.49 g/mol
• Exact Mass: 922.47
• IUPAC Name: (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one
• SMILES: CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C50H78O8SSi3/c1-38(57-60(14,15)46(2,3)4)44(58-61(16,17)47(5,6)7)36-40-35-39(45(51)50(54-13,56-40)49(11,12)37-59(52,53)41-27-21-18-22-28-41)33-34-55-62(48(8,9)10,42-29-23-19-24-30-42)43-31-25-20-26-32-43/h18-33,38,40,44H,34-37H2,1-17H3/b39-33+/t38-,40+,44-,50-/m1/s1
• InChIKey: KRFXNSSEWQEMTO-SULPRHMESA-N
• XLogP: 10.88
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.49
LogP ≤ 5	10.88
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]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one?

The IUPAC name of (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one (CID 11216806) is (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one.

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

The canonical SMILES for (2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one is CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)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]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one?

The InChIKey is KRFXNSSEWQEMTO-SULPRHMESA-N. The full InChI is InChI=1S/C50H78O8SSi3/c1-38(57-60(14,15)46(2,3)4)44(58-61(16,17)47(5,6)7)36-40-35-39(45(51)50(54-13,56-40)49(11,12)37-59(52,53)41-27-21-18-22-28-41)33-34-55-62(48(8,9)10,42-29-23-19-24-30-42)43-31-25-20-26-32-43/h18-33,38,40,44H,34-37H2,1-17H3/b39-33+/t38-,40+,44-,50-/m1/s1.

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

(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one has a molecular weight of 923.49 g/mol, XLogP of 10.88, 17 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]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-one is sourced from PubChem (CID 11216806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).