[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane

C36H55BrO8SSi — CID 11061654

IUPAC[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](C[C@@]1(Br)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C36H55BrO8SSi/c1-26-30(43-35(7,8)42-26)21-28(41-25-40-23-27-17-13-11-14-18-27)22-36(37)32(44-36)31(45-47(9,10)33(2,3)4)34(5,6)24-46(38,39)29-19-15-12-16-20-29/h11-20,26,28,30-32H,21-25H2,1-10H3/t26-,28-,30-,31-,32-,36-/m1/s1
InChIKeyVQADGPAUZBNSCH-HOFPCGKGSA-N
MW755.89 g/mol
LogP8.25
Rot. Bonds16

About [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane

[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane (PubChem CID 11061654) has the molecular formula C36H55BrO8SSi and a molecular weight of 755.89 g/mol. Its IUPAC name is [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
PubChem CID11061654
Molecular FormulaC36H55BrO8SSi
Molecular Weight755.89 g/mol
Exact Mass754.26
IUPAC Name[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](C[C@@]1(Br)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C36H55BrO8SSi/c1-26-30(43-35(7,8)42-26)21-28(41-25-40-23-27-17-13-11-14-18-27)22-36(37)32(44-36)31(45-47(9,10)33(2,3)4)34(5,6)24-46(38,39)29-19-15-12-16-20-29/h11-20,26,28,30-32H,21-25H2,1-10H3/t26-,28-,30-,31-,32-,36-/m1/s1
InChIKeyVQADGPAUZBNSCH-HOFPCGKGSA-N
XLogP8.25
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
tert-butyl-dimethyl-[(2R)-4-[(2S,3R)-2-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-yn-2-yl]oxysilane
CID 15019528
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 134978275
(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
CID 11727786
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
CID 135021155
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane (CID 11061654) is [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane is C[C@H]1OC(C)(C)O[C@@H]1C[C@H](C[C@@]1(Br)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1.
What is the InChIKey of [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane?
The InChIKey is VQADGPAUZBNSCH-HOFPCGKGSA-N. The full InChI is InChI=1S/C36H55BrO8SSi/c1-26-30(43-35(7,8)42-26)21-28(41-25-40-23-27-17-13-11-14-18-27)22-36(37)32(44-36)31(45-47(9,10)33(2,3)4)34(5,6)24-46(38,39)29-19-15-12-16-20-29/h11-20,26,28,30-32H,21-25H2,1-10H3/t26-,28-,30-,31-,32-,36-/m1/s1.
What are the key properties of [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane?
[(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane has a molecular weight of 755.89 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(benzenesulfonyl)-1-[(2R,3S)-3-bromo-3-[(2R)-2-(phenylmethoxymethoxy)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]oxiran-2-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11061654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).