triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane

C46H84O6Si3 — CID 67269154

IUPACtriethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C46H84O6Si3/c1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/t40-,41+,42+,43-,44+,45?,46?/m0/s1
InChIKeyPMIRAYLMDZFCQE-OLLUGBCTSA-N
MW817.43 g/mol
LogP13.06
Rot. Bonds27

About triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane

triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane (PubChem CID 67269154) has the molecular formula C46H84O6Si3 and a molecular weight of 817.43 g/mol. Its IUPAC name is triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane.

Molecular Properties

Compound Nametriethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
PubChem CID67269154
Molecular FormulaC46H84O6Si3
Molecular Weight817.43 g/mol
Exact Mass816.56
IUPAC Nametriethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C46H84O6Si3/c1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/t40-,41+,42+,43-,44+,45?,46?/m0/s1
InChIKeyPMIRAYLMDZFCQE-OLLUGBCTSA-N
XLogP13.06
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.43
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The IUPAC name of triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane (CID 67269154) is triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane.
What is the SMILES notation for triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The canonical SMILES for triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane is CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
The InChIKey is PMIRAYLMDZFCQE-OLLUGBCTSA-N. The full InChI is InChI=1S/C46H84O6Si3/c1-11-53(12-2,13-3)50-40(31-30-39-27-23-22-24-28-39)32-33-42-41(29-25-20-21-26-34-46-47-36-45(10,37-48-46)38-49-46)43(51-54(14-4,15-5)16-6)35-44(42)52-55(17-7,18-8)19-9/h20,22-25,27-28,40-44H,11-19,21,26,29-38H2,1-10H3/t40-,41+,42+,43-,44+,45?,46?/m0/s1.
What are the key properties of triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane?
triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane has a molecular weight of 817.43 g/mol, XLogP of 13.06, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane is sourced from PubChem (CID 67269154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).