tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane

C67H114O6Si4 — CID 100967650

About tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane

tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane (PubChem CID 100967650) has the molecular formula C67H114O6Si4 and a molecular weight of 1127.99 g/mol. Its IUPAC name is tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane
• PubChem CID: 100967650
• Molecular Formula: C67H114O6Si4
• Molecular Weight: 1127.99 g/mol
• Exact Mass: 1126.77
• IUPAC Name: tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane
• SMILES: CC[Si](CC)(CC)OC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H](O[Si](C)(C(C)C)C(C)C)[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C67H114O6Si4/c1-24-76(25-2,26-3)71-49-57(12)64(69-50-59-42-44-60(68-20)45-43-59)58(13)65(73-75(23,51(4)5)52(6)7)56(11)48-53(8)47-55(10)63(72-74(21,22)66(14,15)16)54(9)37-31-27-28-36-46-70-77(67(17,18)19,61-38-32-29-33-39-61)62-40-34-30-35-41-62/h29-30,32-35,38-45,47,51-52,54-58,63-65H,24-28,36,46,48-50H2,1-23H3/b53-47+/t54-,55-,56-,57-,58+,63-,64-,65+/m1/s1
• InChIKey: IXNCMMZSHBZBKL-MHSQHBLLSA-N
• XLogP: 18.04
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.99
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane (CID 100967650) is tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane is CC[Si](CC)(CC)OC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H](O[Si](C)(C(C)C)C(C)C)[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane?

The InChIKey is IXNCMMZSHBZBKL-MHSQHBLLSA-N. The full InChI is InChI=1S/C67H114O6Si4/c1-24-76(25-2,26-3)71-49-57(12)64(69-50-59-42-44-60(68-20)45-43-59)58(13)65(73-75(23,51(4)5)52(6)7)56(11)48-53(8)47-55(10)63(72-74(21,22)66(14,15)16)54(9)37-31-27-28-36-46-70-77(67(17,18)19,61-38-32-29-33-39-61)62-40-34-30-35-41-62/h29-30,32-35,38-45,47,51-52,54-58,63-65H,24-28,36,46,48-50H2,1-23H3/b53-47+/t54-,55-,56-,57-,58+,63-,64-,65+/m1/s1.

What are the key properties of tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane?

tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane has a molecular weight of 1127.99 g/mol, XLogP of 18.04, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane is sourced from PubChem (CID 100967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).