2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane

C31H39IO5SSi — CID 134844184

IUPAC2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CI
InChIInChI=1S/C31H39IO5SSi/c1-31(2,3)39(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-21-20-28-27(30(35-4)29(22-32)37-28)23-38(33,34)24-14-8-5-9-15-24/h5-19,27-30H,20-23H2,1-4H3/t27-,28-,29+,30+/m0/s1
InChIKeyHIVPNVAXYNNHLC-VZNYXHRGSA-N
MW678.71 g/mol
LogP5.26
Rot. Bonds11

About 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane

2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 134844184) has the molecular formula C31H39IO5SSi and a molecular weight of 678.71 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID134844184
Molecular FormulaC31H39IO5SSi
Molecular Weight678.71 g/mol
Exact Mass678.13
IUPAC Name2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CI
InChIInChI=1S/C31H39IO5SSi/c1-31(2,3)39(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-21-20-28-27(30(35-4)29(22-32)37-28)23-38(33,34)24-14-8-5-9-15-24/h5-19,27-30H,20-23H2,1-4H3/t27-,28-,29+,30+/m0/s1
InChIKeyHIVPNVAXYNNHLC-VZNYXHRGSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
2-[(2R,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844712
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
CID 134847182
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 134937816
(S)-5-(((2R,3R,4S,5S)-3-methoxy-4-((phenylsulfonyl)methyl)-5-(2-((triethylsilyl)oxy)ethyl)tetrahydrofuran-2-yl)methyl)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecane
CID 131749894

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane (CID 134844184) is 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CI.
What is the InChIKey of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is HIVPNVAXYNNHLC-VZNYXHRGSA-N. The full InChI is InChI=1S/C31H39IO5SSi/c1-31(2,3)39(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-21-20-28-27(30(35-4)29(22-32)37-28)23-38(33,34)24-14-8-5-9-15-24/h5-19,27-30H,20-23H2,1-4H3/t27-,28-,29+,30+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 678.71 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134844184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).