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

C38H64O6S2Si3 — CID 58833485

IUPAC1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol
SMILESCC(C)(SC/C=C/c1ccccc1)C(O)COCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C38H64O6S2Si3/c1-38(2,46-28-16-24-35-21-13-10-14-22-35)37(40)32-42-26-18-30-48(5,6)44-49(7,8)43-47(3,4)29-17-25-41-31-36(39)33-45-27-15-23-34-19-11-9-12-20-34/h9-16,19-24,36-37,39-40H,17-18,25-33H2,1-8H3/b23-15+,24-16+
InChIKeyONEDFWNDNDMISO-DFEHQXHXSA-N
MW765.32 g/mol
LogP9.34
Rot. Bonds26

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

1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol (PubChem CID 58833485) has the molecular formula C38H64O6S2Si3 and a molecular weight of 765.32 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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol
PubChem CID58833485
Molecular FormulaC38H64O6S2Si3
Molecular Weight765.32 g/mol
Exact Mass764.35
IUPAC Name1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol
SMILESCC(C)(SC/C=C/c1ccccc1)C(O)COCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C38H64O6S2Si3/c1-38(2,46-28-16-24-35-21-13-10-14-22-35)37(40)32-42-26-18-30-48(5,6)44-49(7,8)43-47(3,4)29-17-25-41-31-36(39)33-45-27-15-23-34-19-11-9-12-20-34/h9-16,19-24,36-37,39-40H,17-18,25-33H2,1-8H3/b23-15+,24-16+
InChIKeyONEDFWNDNDMISO-DFEHQXHXSA-N
XLogP9.34
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.32
LogP ≤ 59.34
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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol (CID 58833485) is 1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol is CC(C)(SC/C=C/c1ccccc1)C(O)COCCC[Si](C)(C)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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol?
The InChIKey is ONEDFWNDNDMISO-DFEHQXHXSA-N. The full InChI is InChI=1S/C38H64O6S2Si3/c1-38(2,46-28-16-24-35-21-13-10-14-22-35)37(40)32-42-26-18-30-48(5,6)44-49(7,8)43-47(3,4)29-17-25-41-31-36(39)33-45-27-15-23-34-19-11-9-12-20-34/h9-16,19-24,36-37,39-40H,17-18,25-33H2,1-8H3/b23-15+,24-16+.
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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol?
1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol has a molecular weight of 765.32 g/mol, XLogP of 9.34, 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-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol is sourced from PubChem (CID 58833485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).