tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

C31H46O3S2Si — CID 11974078

IUPACtert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C2SCCCS2)O1
InChIInChI=1S/C31H46O3S2Si/c1-29(2,3)37(25-15-10-8-11-16-25,26-17-12-9-13-18-26)32-20-19-24-23-27(34-31(6,7)33-24)30(4,5)28-35-21-14-22-36-28/h8-13,15-18,24,27-28H,14,19-23H2,1-7H3/t24-,27+/m1/s1
InChIKeyVGZFHVVSQNGYPY-SQHAQQRYSA-N
MW558.93 g/mol
LogP7.09
Rot. Bonds8

About tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (PubChem CID 11974078) has the molecular formula C31H46O3S2Si and a molecular weight of 558.93 g/mol. Its IUPAC name is tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
PubChem CID11974078
Molecular FormulaC31H46O3S2Si
Molecular Weight558.93 g/mol
Exact Mass558.27
IUPAC Nametert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C2SCCCS2)O1
InChIInChI=1S/C31H46O3S2Si/c1-29(2,3)37(25-15-10-8-11-16-25,26-17-12-9-13-18-26)32-20-19-24-23-27(34-31(6,7)33-24)30(4,5)28-35-21-14-22-36-28/h8-13,15-18,24,27-28H,14,19-23H2,1-7H3/t24-,27+/m1/s1
InChIKeyVGZFHVVSQNGYPY-SQHAQQRYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane
CID 134936240
tert-butyl-[2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134878049
tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134881831
(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
CID 134928318
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
CID 10697163
tert-butyl-[(2R)-2-(methoxymethoxy)-2-[(8R,9S)-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11072028
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11073156
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-2-methylidene-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11094348
tert-butyl-[(E,2S,4R)-6-[2-[[(4S,6R)-6-ethynyl-2,2,6-trimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-4-methylhex-5-en-2-yl]oxy-diphenylsilane
CID 11114886
tert-butyl-[2-[(2R,3S,6S)-3-methyl-6-[[2-[(E)-4-methylpent-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 11215528

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (CID 11974078) is tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is CC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C2SCCCS2)O1.
What is the InChIKey of tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The InChIKey is VGZFHVVSQNGYPY-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H46O3S2Si/c1-29(2,3)37(25-15-10-8-11-16-25,26-17-12-9-13-18-26)32-20-19-24-23-27(34-31(6,7)33-24)30(4,5)28-35-21-14-22-36-28/h8-13,15-18,24,27-28H,14,19-23H2,1-7H3/t24-,27+/m1/s1.
What are the key properties of tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane has a molecular weight of 558.93 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 11974078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).