tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane

C27H38O3S2Si — CID 11466208

IUPACtert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane
SMILESCC1(C)OC[C@@H]([C@@H](CC2SCCCS2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H38O3S2Si/c1-26(2,3)33(21-13-8-6-9-14-21,22-15-10-7-11-16-22)30-23(19-25-31-17-12-18-32-25)24-20-28-27(4,5)29-24/h6-11,13-16,23-25H,12,17-20H2,1-5H3/t23-,24+/m1/s1
InChIKeyNTHNSOAJHLACHU-RPWUZVMVSA-N
MW502.82 g/mol
LogP5.67
Rot. Bonds7

About tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane

tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane (PubChem CID 11466208) has the molecular formula C27H38O3S2Si and a molecular weight of 502.82 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane
PubChem CID11466208
Molecular FormulaC27H38O3S2Si
Molecular Weight502.82 g/mol
Exact Mass502.20
IUPAC Nametert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane
SMILESCC1(C)OC[C@@H]([C@@H](CC2SCCCS2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H38O3S2Si/c1-26(2,3)33(21-13-8-6-9-14-21,22-15-10-7-11-16-22)30-23(19-25-31-17-12-18-32-25)24-20-28-27(4,5)29-24/h6-11,13-16,23-25H,12,17-20H2,1-5H3/t23-,24+/m1/s1
InChIKeyNTHNSOAJHLACHU-RPWUZVMVSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 55.67
H-Bond Donors ≤ 50
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 tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane (CID 11466208) is tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane is CC1(C)OC[C@@H]([C@@H](CC2SCCCS2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane?
The InChIKey is NTHNSOAJHLACHU-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H38O3S2Si/c1-26(2,3)33(21-13-8-6-9-14-21,22-15-10-7-11-16-22)30-23(19-25-31-17-12-18-32-25)24-20-28-27(4,5)29-24/h6-11,13-16,23-25H,12,17-20H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane?
tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane has a molecular weight of 502.82 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethoxy]-diphenylsilane is sourced from PubChem (CID 11466208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).