18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol

C43H74O3Si — CID 123307851

IUPAC18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol
SMILESCCCCCCCCCC(CCCCCCCCC(O)C(O)CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H74O3Si/c1-6-8-10-12-13-17-22-30-38(31-23-18-14-15-19-29-37-42(45)41(44)36-28-16-11-9-7-2)46-47(43(3,4)5,39-32-24-20-25-33-39)40-34-26-21-27-35-40/h20-21,24-27,32-35,38,41-42,44-45H,6-19,22-23,28-31,36-37H2,1-5H3
InChIKeyFJFUYQGZCOHZGT-UHFFFAOYSA-N
MW667.15 g/mol
LogP11.28
Rot. Bonds28

About 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol

18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol (PubChem CID 123307851) has the molecular formula C43H74O3Si and a molecular weight of 667.15 g/mol. Its IUPAC name is 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol.

Molecular Properties

Compound Name18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol
PubChem CID123307851
Molecular FormulaC43H74O3Si
Molecular Weight667.15 g/mol
Exact Mass666.54
IUPAC Name18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol
SMILESCCCCCCCCCC(CCCCCCCCC(O)C(O)CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H74O3Si/c1-6-8-10-12-13-17-22-30-38(31-23-18-14-15-19-29-37-42(45)41(44)36-28-16-11-9-7-2)46-47(43(3,4)5,39-32-24-20-25-33-39)40-34-26-21-27-35-40/h20-21,24-27,32-35,38,41-42,44-45H,6-19,22-23,28-31,36-37H2,1-5H3
InChIKeyFJFUYQGZCOHZGT-UHFFFAOYSA-N
XLogP11.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol?
The IUPAC name of 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol (CID 123307851) is 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol.
What is the SMILES notation for 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol?
The canonical SMILES for 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol is CCCCCCCCCC(CCCCCCCCC(O)C(O)CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol?
The InChIKey is FJFUYQGZCOHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O3Si/c1-6-8-10-12-13-17-22-30-38(31-23-18-14-15-19-29-37-42(45)41(44)36-28-16-11-9-7-2)46-47(43(3,4)5,39-32-24-20-25-33-39)40-34-26-21-27-35-40/h20-21,24-27,32-35,38,41-42,44-45H,6-19,22-23,28-31,36-37H2,1-5H3.
What are the key properties of 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol?
18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol has a molecular weight of 667.15 g/mol, XLogP of 11.28, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[tert-butyl(diphenyl)silyl]oxyheptacosane-8,9-diol is sourced from PubChem (CID 123307851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).