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

C29H44O4S2Si — CID 134878188

IUPACtert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
SMILESCOCCOCO[C@@H](CC1SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H44O4S2Si/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/h6-11,13-16,24,27-28H,12,17-23H2,1-5H3/t24-,27+/m1/s1
InChIKeyWOBGENGSUCKSQY-SQHAQQRYSA-N
MW548.89 g/mol
LogP5.79
Rot. Bonds14

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

tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane (PubChem CID 134878188) has the molecular formula C29H44O4S2Si and a molecular weight of 548.89 g/mol. Its IUPAC name is tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
PubChem CID134878188
Molecular FormulaC29H44O4S2Si
Molecular Weight548.89 g/mol
Exact Mass548.25
IUPAC Nametert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
SMILESCOCCOCO[C@@H](CC1SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H44O4S2Si/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/h6-11,13-16,24,27-28H,12,17-23H2,1-5H3/t24-,27+/m1/s1
InChIKeyWOBGENGSUCKSQY-SQHAQQRYSA-N
XLogP5.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 55.79
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)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane (CID 134878188) is tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane is COCCOCO[C@@H](CC1SCCCS1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane?
The InChIKey is WOBGENGSUCKSQY-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H44O4S2Si/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/h6-11,13-16,24,27-28H,12,17-23H2,1-5H3/t24-,27+/m1/s1.
What are the key properties of tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane?
tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane has a molecular weight of 548.89 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane is sourced from PubChem (CID 134878188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).