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

C49H78O3Si3 — CID 10795432

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

trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane (PubChem CID 10795432) has the molecular formula C49H78O3Si3 and a molecular weight of 799.42 g/mol. Its IUPAC name is trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane.

Molecular Properties

• Compound Name: trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane
• PubChem CID: 10795432
• Molecular Formula: C49H78O3Si3
• Molecular Weight: 799.42 g/mol
• Exact Mass: 798.53
• IUPAC Name: trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane
• SMILES: CC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)[C@@]1(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C#CC1=C(C)C[C@@H](O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C49H78O3Si3/c1-38(26-22-28-40(3)30-31-46-42(5)34-44(36-47(46,7)8)50-53(11,12)13)24-20-21-25-39(2)27-23-29-41(4)32-33-49(52-55(17,18)19)43(6)35-45(37-48(49,9)10)51-54(14,15)16/h20-29,32-33,35,44-45H,34,36-37H2,1-19H3/b21-20+,26-22+,27-23+,33-32+,38-24+,39-25-,40-28+,41-29+/t44-,45-,49+/m1/s1
• InChIKey: VQSNKNKBCWXJFG-MPKWQZJZSA-N
• XLogP: 14.54
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.42
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane?

The IUPAC name of trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane (CID 10795432) is trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane.

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

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

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

The InChIKey is VQSNKNKBCWXJFG-MPKWQZJZSA-N. The full InChI is InChI=1S/C49H78O3Si3/c1-38(26-22-28-40(3)30-31-46-42(5)34-44(36-47(46,7)8)50-53(11,12)13)24-20-21-25-39(2)27-23-29-41(4)32-33-49(52-55(17,18)19)43(6)35-45(37-48(49,9)10)51-54(14,15)16/h20-29,32-33,35,44-45H,34,36-37H2,1-19H3/b21-20+,26-22+,27-23+,33-32+,38-24+,39-25-,40-28+,41-29+/t44-,45-,49+/m1/s1.

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

trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane has a molecular weight of 799.42 g/mol, XLogP of 14.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane is sourced from PubChem (CID 10795432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).