2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol

C29H36O4SSi — CID 73113607

IUPAC2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol
SMILESCC1(C)OC(Sc2ccccc2)C(C(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3
InChIKeyJJVGRVUZTHEHLE-UHFFFAOYSA-N
MW508.76 g/mol
LogP5.19
Rot. Bonds8

About 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol

2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol (PubChem CID 73113607) has the molecular formula C29H36O4SSi and a molecular weight of 508.76 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol
PubChem CID73113607
Molecular FormulaC29H36O4SSi
Molecular Weight508.76 g/mol
Exact Mass508.21
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol
SMILESCC1(C)OC(Sc2ccccc2)C(C(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3
InChIKeyJJVGRVUZTHEHLE-UHFFFAOYSA-N
XLogP5.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol (CID 73113607) is 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol is CC1(C)OC(Sc2ccccc2)C(C(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol?
The InChIKey is JJVGRVUZTHEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3.
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol?
2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol has a molecular weight of 508.76 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl)ethanol is sourced from PubChem (CID 73113607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).