trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane

C52H86O4Si4 — CID 14631345

About trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane

trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane (PubChem CID 14631345) has the molecular formula C52H86O4Si4 and a molecular weight of 887.60 g/mol. Its IUPAC name is trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane.

Molecular Properties

• Compound Name: trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane
• PubChem CID: 14631345
• Molecular Formula: C52H86O4Si4
• Molecular Weight: 887.60 g/mol
• Exact Mass: 886.56
• IUPAC Name: trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C52H86O4Si4/c1-39(29-25-31-41(3)33-35-45-43(5)49(55-59(17,18)19)47(37-51(45,7)8)53-57(11,12)13)27-23-24-28-40(2)30-26-32-42(4)34-36-46-44(6)50(56-60(20,21)22)48(38-52(46,9)10)54-58(14,15)16/h25-36,47-50H,37-38H2,1-22H3/b29-25+,30-26+,35-33+,36-34+,39-27+,40-28+,41-31+,42-32+/t47-,48-,49-,50-/m0/s1
• InChIKey: YHPCJPLVOPPRKH-YYHMFAANSA-N
• XLogP: 15.37
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.60
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane?

The IUPAC name of trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane (CID 14631345) is trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane.

What is the SMILES notation for trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane?

The canonical SMILES for trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C.

What is the InChIKey of trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane?

The InChIKey is YHPCJPLVOPPRKH-YYHMFAANSA-N. The full InChI is InChI=1S/C52H86O4Si4/c1-39(29-25-31-41(3)33-35-45-43(5)49(55-59(17,18)19)47(37-51(45,7)8)53-57(11,12)13)27-23-24-28-40(2)30-26-32-42(4)34-36-46-44(6)50(56-60(20,21)22)48(38-52(46,9)10)54-58(14,15)16/h25-36,47-50H,37-38H2,1-22H3/b29-25+,30-26+,35-33+,36-34+,39-27+,40-28+,41-31+,42-32+/t47-,48-,49-,50-/m0/s1.

What are the key properties of trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane?

trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane has a molecular weight of 887.60 g/mol, XLogP of 15.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane is sourced from PubChem (CID 14631345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).