tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane

C31H46O4S2Si — CID 71536843

IUPACtert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC1SCCCS1
InChIInChI=1S/C31H46O4S2Si/c1-31(2,3)38(4,5)35-28-19-26(33-22-25-15-10-7-11-16-25)29(23-32-21-24-13-8-6-9-14-24)34-27(28)20-30-36-17-12-18-37-30/h6-11,13-16,26-30H,12,17-23H2,1-5H3/t26-,27-,28+,29+/m0/s1
InChIKeyHHVMZNYNZQOSIR-QUAHOIDUSA-N
MW574.93 g/mol
LogP7.92
Rot. Bonds11

About tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane (PubChem CID 71536843) has the molecular formula C31H46O4S2Si and a molecular weight of 574.93 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
PubChem CID71536843
Molecular FormulaC31H46O4S2Si
Molecular Weight574.93 g/mol
Exact Mass574.26
IUPAC Nametert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC1SCCCS1
InChIInChI=1S/C31H46O4S2Si/c1-31(2,3)38(4,5)35-28-19-26(33-22-25-15-10-7-11-16-25)29(23-32-21-24-13-8-6-9-14-24)34-27(28)20-30-36-17-12-18-37-30/h6-11,13-16,26-30H,12,17-23H2,1-5H3/t26-,27-,28+,29+/m0/s1
InChIKeyHHVMZNYNZQOSIR-QUAHOIDUSA-N
XLogP7.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 69115861
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
2,3,4-Tri-o-benzyl-1-s-ethyl-l-thiofucopyranosid, 98%
CID 4622008
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran
CID 11050171
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
ethyl 2,3,6-tri-O-benzyl-1-thio-beta-D-galactopyranoside
CID 21594674

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane (CID 71536843) is tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC1SCCCS1.
What is the InChIKey of tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The InChIKey is HHVMZNYNZQOSIR-QUAHOIDUSA-N. The full InChI is InChI=1S/C31H46O4S2Si/c1-31(2,3)38(4,5)35-28-19-26(33-22-25-15-10-7-11-16-25)29(23-32-21-24-13-8-6-9-14-24)34-27(28)20-30-36-17-12-18-37-30/h6-11,13-16,26-30H,12,17-23H2,1-5H3/t26-,27-,28+,29+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane has a molecular weight of 574.93 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,5S,6R)-2-(1,3-dithian-2-ylmethyl)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 71536843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).