tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene

C53H76O3Si2 — CID 160977015

About tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene

tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene (PubChem CID 160977015) has the molecular formula C53H76O3Si2 and a molecular weight of 817.36 g/mol. Its IUPAC name is tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene.

Molecular Properties

• Compound Name: tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
• PubChem CID: 160977015
• Molecular Formula: C53H76O3Si2
• Molecular Weight: 817.36 g/mol
• Exact Mass: 816.53
• IUPAC Name: tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
• SMILES: C=C.C=C(C)C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C(C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C26H36O2Si.C25H36OSi.C2H4/c1-21(20-22(2)23(3)27)14-13-19-28-29(26(4,5)6,24-15-9-7-10-16-24)25-17-11-8-12-18-25;1-21(2)20-22(3)14-13-19-26-27(25(4,5)6,23-15-9-7-10-16-23)24-17-11-8-12-18-24;1-2/h7-12,15-18,21H,2,13-14,19-20H2,1,3-6H3;7-12,15-18,22H,1,13-14,19-20H2,2-6H3;1-2H2/t21-;22-;/m00./s1
• InChIKey: SYZSBMVGDIABPT-OYLDSLEESA-N
• XLogP: 12.26
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.36
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene?

The IUPAC name of tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene (CID 160977015) is tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene.

What is the SMILES notation for tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene?

The canonical SMILES for tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene is C=C.C=C(C)C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C=C(C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)=O.

What is the InChIKey of tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene?

The InChIKey is SYZSBMVGDIABPT-OYLDSLEESA-N. The full InChI is InChI=1S/C26H36O2Si.C25H36OSi.C2H4/c1-21(20-22(2)23(3)27)14-13-19-28-29(26(4,5)6,24-15-9-7-10-16-24)25-17-11-8-12-18-25;1-21(2)20-22(3)14-13-19-26-27(25(4,5)6,23-15-9-7-10-16-23)24-17-11-8-12-18-24;1-2/h7-12,15-18,21H,2,13-14,19-20H2,1,3-6H3;7-12,15-18,22H,1,13-14,19-20H2,2-6H3;1-2H2/t21-;22-;/m00./s1.

What are the key properties of tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene?

tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene has a molecular weight of 817.36 g/mol, XLogP of 12.26, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene is sourced from PubChem (CID 160977015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).