[(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane

C31H58O5SSi2 — CID 11966453

About [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane

[(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane (PubChem CID 11966453) has the molecular formula C31H58O5SSi2 and a molecular weight of 599.04 g/mol. Its IUPAC name is [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane.

Molecular Properties

• Compound Name: [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane
• PubChem CID: 11966453
• Molecular Formula: C31H58O5SSi2
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.35
• IUPAC Name: [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane
• SMILES: CC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H58O5SSi2/c1-12-39(13-2,14-3)35-25-26(4)20-21-28(36-38(10,11)31(6,7)8)24-30(34-9)27(5)22-23-37(32,33)29-18-16-15-17-19-29/h15-19,22,26,28,30H,12-14,20-21,23-25H2,1-11H3/b27-22+/t26-,28+,30+/m1/s1
• InChIKey: ALZFASBGUDYGAK-RUUUNSCRSA-N
• XLogP: 8.64
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	8.64
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 [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane?

The IUPAC name of [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane (CID 11966453) is [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane.

What is the SMILES notation for [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane?

The canonical SMILES for [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane is CC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane?

The InChIKey is ALZFASBGUDYGAK-RUUUNSCRSA-N. The full InChI is InChI=1S/C31H58O5SSi2/c1-12-39(13-2,14-3)35-25-26(4)20-21-28(36-38(10,11)31(6,7)8)24-30(34-9)27(5)22-23-37(32,33)29-18-16-15-17-19-29/h15-19,22,26,28,30H,12-14,20-21,23-25H2,1-11H3/b27-22+/t26-,28+,30+/m1/s1.

What are the key properties of [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane?

[(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane has a molecular weight of 599.04 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane is sourced from PubChem (CID 11966453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).