tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane

C29H44O4S2Si — CID 56839247

IUPACtert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
SMILES[2H]C1(C[C@@H](C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOCC)OC)SCCCS1
InChIInChI=1S/C29H44O4S2Si/c1-6-31-23-32-25(20-24(30-5)21-28-34-18-13-19-35-28)22-33-36(29(2,3)4,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,24-25,28H,6,13,18-23H2,1-5H3/t24-,25+/m1/s1/i28D
InChIKeyJVYBCLQLEXSGPJ-DWGMZVQQSA-N
MW549.89 g/mol
LogP5.93
Rot. Bonds14

About tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane

tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane (PubChem CID 56839247) has the molecular formula C29H44O4S2Si and a molecular weight of 549.89 g/mol. Its IUPAC name is tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
PubChem CID56839247
Molecular FormulaC29H44O4S2Si
Molecular Weight549.89 g/mol
Exact Mass549.25
IUPAC Nametert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
SMILES[2H]C1(C[C@@H](C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOCC)OC)SCCCS1
InChIInChI=1S/C29H44O4S2Si/c1-6-31-23-32-25(20-24(30-5)21-28-34-18-13-19-35-28)22-33-36(29(2,3)4,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,24-25,28H,6,13,18-23H2,1-5H3/t24-,25+/m1/s1/i28D
InChIKeyJVYBCLQLEXSGPJ-DWGMZVQQSA-N
XLogP5.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 55.93
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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Related Compounds

tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 134878188
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
CID 134878277
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
tert-butyl-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propoxy]-diphenylsilane
CID 134878579
(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 134936365
(2S,3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dithian-2-yl)-2-methoxyoxolan-3-ol
CID 134937485
tert-butyl-[(3R,4R,6R)-3-[(2R,5R,6S)-5-(methoxymethoxy)-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022781
[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135041956
(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 5479074

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane (CID 56839247) is tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane is [2H]C1(C[C@@H](C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOCC)OC)SCCCS1.
What is the InChIKey of tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane?
The InChIKey is JVYBCLQLEXSGPJ-DWGMZVQQSA-N. The full InChI is InChI=1S/C29H44O4S2Si/c1-6-31-23-32-25(20-24(30-5)21-28-34-18-13-19-35-28)22-33-36(29(2,3)4,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,24-25,28H,6,13,18-23H2,1-5H3/t24-,25+/m1/s1/i28D.
What are the key properties of tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane?
tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane has a molecular weight of 549.89 g/mol, XLogP of 5.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane is sourced from PubChem (CID 56839247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).