tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane

C41H70O4S2SiSn — CID 134878277

IUPACtert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
SMILESCCCC[Sn](CCCC)(CCCC)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C29H43O4S2Si.3C4H9.Sn/c1-24(27(32-23-31-18-17-30-5)21-28-34-19-12-20-35-28)22-33-36(29(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26;3*1-3-4-2;/h6-11,13-16,24,27H,12,17-23H2,1-5H3;3*1,3-4H2,2H3;/t24-,27+;;;;/m1..../s1
InChIKeyVJIUXBJUFQQYPQ-LSOLEGLJSA-N
MW837.94 g/mol
LogP10.55
Rot. Bonds24

About tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane

tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane (PubChem CID 134878277) has the molecular formula C41H70O4S2SiSn and a molecular weight of 837.94 g/mol. Its IUPAC name is tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
PubChem CID134878277
Molecular FormulaC41H70O4S2SiSn
Molecular Weight837.94 g/mol
Exact Mass838.35
IUPAC Nametert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
SMILESCCCC[Sn](CCCC)(CCCC)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C29H43O4S2Si.3C4H9.Sn/c1-24(27(32-23-31-18-17-30-5)21-28-34-19-12-20-35-28)22-33-36(29(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26;3*1-3-4-2;/h6-11,13-16,24,27H,12,17-23H2,1-5H3;3*1,3-4H2,2H3;/t24-,27+;;;;/m1..../s1
InChIKeyVJIUXBJUFQQYPQ-LSOLEGLJSA-N
XLogP10.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.94
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane (CID 134878277) is tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane is CCCC[Sn](CCCC)(CCCC)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.
What is the InChIKey of tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane?
The InChIKey is VJIUXBJUFQQYPQ-LSOLEGLJSA-N. The full InChI is InChI=1S/C29H43O4S2Si.3C4H9.Sn/c1-24(27(32-23-31-18-17-30-5)21-28-34-19-12-20-35-28)22-33-36(29(2,3)4,25-13-8-6-9-14-25)26-15-10-7-11-16-26;3*1-3-4-2;/h6-11,13-16,24,27H,12,17-23H2,1-5H3;3*1,3-4H2,2H3;/t24-,27+;;;;/m1..../s1.
What are the key properties of tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane?
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane has a molecular weight of 837.94 g/mol, XLogP of 10.55, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane is sourced from PubChem (CID 134878277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).