[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane

C29H54O5SSi2 — CID 58077731

IUPAC[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H54O5SSi2/c1-13-26-25(21-35(30,31)24-17-15-14-16-18-24)22(2)27(33-26)19-23(34-37(11,12)29(6,7)8)20-32-36(9,10)28(3,4)5/h14-18,22-23,25-27H,13,19-21H2,1-12H3/t22-,23+,25-,26+,27-/m1/s1
InChIKeyXSONMSUSYRWIDV-GVPWJHIJSA-N
MW570.99 g/mol
LogP7.69
Rot. Bonds11

About [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane

[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58077731) has the molecular formula C29H54O5SSi2 and a molecular weight of 570.99 g/mol. Its IUPAC name is [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58077731
Molecular FormulaC29H54O5SSi2
Molecular Weight570.99 g/mol
Exact Mass570.32
IUPAC Name[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H54O5SSi2/c1-13-26-25(21-35(30,31)24-17-15-14-16-18-24)22(2)27(33-26)19-23(34-37(11,12)29(6,7)8)20-32-36(9,10)28(3,4)5/h14-18,22-23,25-27H,13,19-21H2,1-12H3/t22-,23+,25-,26+,27-/m1/s1
InChIKeyXSONMSUSYRWIDV-GVPWJHIJSA-N
XLogP7.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane (CID 58077731) is [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane is CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XSONMSUSYRWIDV-GVPWJHIJSA-N. The full InChI is InChI=1S/C29H54O5SSi2/c1-13-26-25(21-35(30,31)24-17-15-14-16-18-24)22(2)27(33-26)19-23(34-37(11,12)29(6,7)8)20-32-36(9,10)28(3,4)5/h14-18,22-23,25-27H,13,19-21H2,1-12H3/t22-,23+,25-,26+,27-/m1/s1.
What are the key properties of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 570.99 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58077731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).