tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane

C34H60O2SSi2 — CID 57106069

IUPACtert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane
SMILESCCCCCCSC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60O2SSi2/c1-13-14-15-19-24-37-32-27(2)25-31(36-39(11,12)34(6,7)8)30(32)23-22-29(26-28-20-17-16-18-21-28)35-38(9,10)33(3,4)5/h16-18,20-23,29-31H,13-15,19,24-26H2,1-12H3/t29?,30-,31+/m0/s1
InChIKeyNZKSKNNHSMSANG-CJZYSFCQSA-N
MW589.09 g/mol
LogP11.17
Rot. Bonds14

About tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane (PubChem CID 57106069) has the molecular formula C34H60O2SSi2 and a molecular weight of 589.09 g/mol. Its IUPAC name is tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane
PubChem CID57106069
Molecular FormulaC34H60O2SSi2
Molecular Weight589.09 g/mol
Exact Mass588.39
IUPAC Nametert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane
SMILESCCCCCCSC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60O2SSi2/c1-13-14-15-19-24-37-32-27(2)25-31(36-39(11,12)34(6,7)8)30(32)23-22-29(26-28-20-17-16-18-21-28)35-38(9,10)33(3,4)5/h16-18,20-23,29-31H,13-15,19,24-26H2,1-12H3/t29?,30-,31+/m0/s1
InChIKeyNZKSKNNHSMSANG-CJZYSFCQSA-N
XLogP11.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane (CID 57106069) is tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane is CCCCCCSC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is NZKSKNNHSMSANG-CJZYSFCQSA-N. The full InChI is InChI=1S/C34H60O2SSi2/c1-13-14-15-19-24-37-32-27(2)25-31(36-39(11,12)34(6,7)8)30(32)23-22-29(26-28-20-17-16-18-21-28)35-38(9,10)33(3,4)5/h16-18,20-23,29-31H,13-15,19,24-26H2,1-12H3/t29?,30-,31+/m0/s1.
What are the key properties of tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 589.09 g/mol, XLogP of 11.17, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexylsulfanyl-3-methylcyclopent-2-en-1-yl]-1-phenylbut-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 57106069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).