tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane

C34H46O2S2Si — CID 15700105

IUPACtert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane
SMILESC[C@H](CC[C@@H](CC1SCCCS1)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O2S2Si/c1-28(21-22-30(25-33-37-23-14-24-38-33)35-27-29-15-8-5-9-16-29)26-36-39(34(2,3)4,31-17-10-6-11-18-31)32-19-12-7-13-20-32/h5-13,15-20,28,30,33H,14,21-27H2,1-4H3/t28-,30+/m1/s1
InChIKeyRFZJLFSEVWVTBE-DGPALRBDSA-N
MW578.96 g/mol
LogP8.15
Rot. Bonds13

About tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane

tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane (PubChem CID 15700105) has the molecular formula C34H46O2S2Si and a molecular weight of 578.96 g/mol. Its IUPAC name is tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane
PubChem CID15700105
Molecular FormulaC34H46O2S2Si
Molecular Weight578.96 g/mol
Exact Mass578.27
IUPAC Nametert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane
SMILESC[C@H](CC[C@@H](CC1SCCCS1)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O2S2Si/c1-28(21-22-30(25-33-37-23-14-24-38-33)35-27-29-15-8-5-9-16-29)26-36-39(34(2,3)4,31-17-10-6-11-18-31)32-19-12-7-13-20-32/h5-13,15-20,28,30,33H,14,21-27H2,1-4H3/t28-,30+/m1/s1
InChIKeyRFZJLFSEVWVTBE-DGPALRBDSA-N
XLogP8.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane (CID 15700105) is tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane is C[C@H](CC[C@@H](CC1SCCCS1)OCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane?
The InChIKey is RFZJLFSEVWVTBE-DGPALRBDSA-N. The full InChI is InChI=1S/C34H46O2S2Si/c1-28(21-22-30(25-33-37-23-14-24-38-33)35-27-29-15-8-5-9-16-29)26-36-39(34(2,3)4,31-17-10-6-11-18-31)32-19-12-7-13-20-32/h5-13,15-20,28,30,33H,14,21-27H2,1-4H3/t28-,30+/m1/s1.
What are the key properties of tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane?
tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane has a molecular weight of 578.96 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane is sourced from PubChem (CID 15700105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).