1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol

C36H60O6S2Si3 — CID 20804905

IUPAC1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol
SMILESC[Si](C)(CCCOCC(O)CSC/C=C/c1ccccc1)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C36H60O6S2Si3/c1-45(2,27-15-23-39-29-35(37)31-43-25-13-21-33-17-9-7-10-18-33)41-47(5,6)42-46(3,4)28-16-24-40-30-36(38)32-44-26-14-22-34-19-11-8-12-20-34/h7-14,17-22,35-38H,15-16,23-32H2,1-6H3/b21-13+,22-14+
InChIKeyGARAJZLEOYTHAX-JFMUQQRKSA-N
MW737.26 g/mol
LogP8.56
Rot. Bonds26

About 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol

1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol (PubChem CID 20804905) has the molecular formula C36H60O6S2Si3 and a molecular weight of 737.26 g/mol. Its IUPAC name is 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol
PubChem CID20804905
Molecular FormulaC36H60O6S2Si3
Molecular Weight737.26 g/mol
Exact Mass736.31
IUPAC Name1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol
SMILESC[Si](C)(CCCOCC(O)CSC/C=C/c1ccccc1)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C36H60O6S2Si3/c1-45(2,27-15-23-39-29-35(37)31-43-25-13-21-33-17-9-7-10-18-33)41-47(5,6)42-46(3,4)28-16-24-40-30-36(38)32-44-26-14-22-34-19-11-8-12-20-34/h7-14,17-22,35-38H,15-16,23-32H2,1-6H3/b21-13+,22-14+
InChIKeyGARAJZLEOYTHAX-JFMUQQRKSA-N
XLogP8.56
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.26
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol (CID 20804905) is 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol is C[Si](C)(CCCOCC(O)CSC/C=C/c1ccccc1)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)CSC/C=C/c1ccccc1.
What is the InChIKey of 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol?
The InChIKey is GARAJZLEOYTHAX-JFMUQQRKSA-N. The full InChI is InChI=1S/C36H60O6S2Si3/c1-45(2,27-15-23-39-29-35(37)31-43-25-13-21-33-17-9-7-10-18-33)41-47(5,6)42-46(3,4)28-16-24-40-30-36(38)32-44-26-14-22-34-19-11-8-12-20-34/h7-14,17-22,35-38H,15-16,23-32H2,1-6H3/b21-13+,22-14+.
What are the key properties of 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol?
1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol has a molecular weight of 737.26 g/mol, XLogP of 8.56, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol is sourced from PubChem (CID 20804905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).