2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol

C37H62O3S2Si — CID 171420555

IUPAC2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol
SMILESCC(C)(C)[Si](OC(CCCCCCCCSCCO)CCCCCCCCSCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H62O3S2Si/c1-37(2,3)43(35-24-16-12-17-25-35,36-26-18-13-19-27-36)40-34(22-14-8-4-6-10-20-30-41-32-28-38)23-15-9-5-7-11-21-31-42-33-29-39/h12-13,16-19,24-27,34,38-39H,4-11,14-15,20-23,28-33H2,1-3H3
InChIKeyLXTKVTOEQVEPEV-UHFFFAOYSA-N
MW647.12 g/mol
LogP8.84
Rot. Bonds26

About 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol

2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol (PubChem CID 171420555) has the molecular formula C37H62O3S2Si and a molecular weight of 647.12 g/mol. Its IUPAC name is 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol.

Molecular Properties

Compound Name2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol
PubChem CID171420555
Molecular FormulaC37H62O3S2Si
Molecular Weight647.12 g/mol
Exact Mass646.39
IUPAC Name2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol
SMILESCC(C)(C)[Si](OC(CCCCCCCCSCCO)CCCCCCCCSCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H62O3S2Si/c1-37(2,3)43(35-24-16-12-17-25-35,36-26-18-13-19-27-36)40-34(22-14-8-4-6-10-20-30-41-32-28-38)23-15-9-5-7-11-21-31-42-33-29-39/h12-13,16-19,24-27,34,38-39H,4-11,14-15,20-23,28-33H2,1-3H3
InChIKeyLXTKVTOEQVEPEV-UHFFFAOYSA-N
XLogP8.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.12
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol?
The IUPAC name of 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol (CID 171420555) is 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol.
What is the SMILES notation for 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol?
The canonical SMILES for 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol is CC(C)(C)[Si](OC(CCCCCCCCSCCO)CCCCCCCCSCCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol?
The InChIKey is LXTKVTOEQVEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O3S2Si/c1-37(2,3)43(35-24-16-12-17-25-35,36-26-18-13-19-27-36)40-34(22-14-8-4-6-10-20-30-41-32-28-38)23-15-9-5-7-11-21-31-42-33-29-39/h12-13,16-19,24-27,34,38-39H,4-11,14-15,20-23,28-33H2,1-3H3.
What are the key properties of 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol?
2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol has a molecular weight of 647.12 g/mol, XLogP of 8.84, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[tert-butyl(diphenyl)silyl]oxy-17-(2-hydroxyethylsulfanyl)heptadecyl]sulfanylethanol is sourced from PubChem (CID 171420555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).