(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one

C38H70O5SSi2 — CID 11146868

About (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one

(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one (PubChem CID 11146868) has the molecular formula C38H70O5SSi2 and a molecular weight of 695.21 g/mol. Its IUPAC name is (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one.

Molecular Properties

• Compound Name: (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
• PubChem CID: 11146868
• Molecular Formula: C38H70O5SSi2
• Molecular Weight: 695.21 g/mol
• Exact Mass: 694.45
• IUPAC Name: (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
• SMILES: C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C38H70O5SSi2/c1-16-29(2)22-27-35(42-45(12,13)37(6,7)8)30(3)23-25-33(39)26-24-31(4)36(43-46(14,15)38(9,10)11)32(5)28-44(40,41)34-20-18-17-19-21-34/h16-21,29-32,35-36H,1,22-28H2,2-15H3/t29-,30-,31+,32-,35+,36-/m1/s1
• InChIKey: AEEVPEBVRJVPIA-NPJULQCTSA-N
• XLogP: 10.88
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.21
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one?

The IUPAC name of (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one (CID 11146868) is (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one.

What is the SMILES notation for (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one?

The canonical SMILES for (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one is C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1.

What is the InChIKey of (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one?

The InChIKey is AEEVPEBVRJVPIA-NPJULQCTSA-N. The full InChI is InChI=1S/C38H70O5SSi2/c1-16-29(2)22-27-35(42-45(12,13)37(6,7)8)30(3)23-25-33(39)26-24-31(4)36(43-46(14,15)38(9,10)11)32(5)28-44(40,41)34-20-18-17-19-21-34/h16-21,29-32,35-36H,1,22-28H2,2-15H3/t29-,30-,31+,32-,35+,36-/m1/s1.

What are the key properties of (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one?

(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one has a molecular weight of 695.21 g/mol, XLogP of 10.88, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one is sourced from PubChem (CID 11146868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).